Molecule FYI-1006690

A

Molecule Summary:

ID: FYI-1006690
Names:
InChIKey: BXBAXAGGJJHKSO-UHFFFAOYSA-N
SMILES: O=C1CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOCCCCO1

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006690 Edit

Molecule Structure InChIKey: BXBAXAGGJJHKSO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C1CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOCCCCO1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006690
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
   14.6924   10.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800   10.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6530   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   12.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777   12.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   13.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   13.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   14.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   13.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   12.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   11.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   10.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    3.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4923    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3595    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9702    4.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2958    6.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449    8.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006690-3D
FYIcenter.com

 73 73  0  0  0  0  0  0  0  0999 V2000
   13.9895    0.1939   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279    0.2201   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    0.3793   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8806    0.0359   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7145    0.1268   -2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2554   -0.3886   -3.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1766   -0.5786   -5.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4037   -0.6081   -5.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080   -0.8287   -6.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2874   -1.0789   -6.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8652   -1.3463   -6.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716   -1.3123   -4.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2089   -1.6022   -4.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5837   -2.0352   -3.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2172   -1.8983   -3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4647   -2.4345   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6514   -0.8981   -4.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4077   -0.7379   -5.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5213   -0.8988   -6.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230   -1.2819   -8.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9976   -1.5436   -9.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2944   -1.7462  -10.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6835   -1.5716   -8.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1365   -1.3781   -7.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -1.3627   -7.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3201   -1.0841   -6.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457   -1.0683   -5.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -0.8147   -4.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237   -0.8020   -4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878   -0.5346   -2.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764    0.0746   -2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   -0.0271   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7102    0.1636   -2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768   -0.3966   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0775    1.3992   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0236   -0.8185   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1372    0.9072   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1659    0.9995   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0082   -0.7187   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6764   -1.2713   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    0.4613   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1444   -0.0529   -5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5459   -1.9359   -5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6371   -2.2945   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3825   -0.5272   -6.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7067   -0.2416   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2187   -1.9359   -4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0313   -2.4288   -4.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9037   -0.5549   -4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5159    0.1102   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6286   -1.2520   -4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0038   -1.5936   -5.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9779    0.1928   -5.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122    0.0507   -6.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   -1.8029   -6.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   -2.2190   -7.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7835   -0.5096   -8.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3554   -0.3811   -7.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3897   -2.2027   -6.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -2.3293   -7.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -0.5702   -8.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7165   -0.1255   -5.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7107   -1.8343   -5.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -2.0381   -6.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382   -0.2594   -6.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -1.7630   -4.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368   -0.0318   -4.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096    0.2296   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -1.4050   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -0.3268   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    1.1371   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0077    0.8918   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0891   -0.8626   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 32  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1217👍, 0💬