Molecule FYI-1016072

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A

Molecule Summary:

ID: FYI-1016072
Names:
InChIKey: MRLFFZIIRRKXBJ-UHFFFAOYSA-N
SMILES: O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1

Received at FYIcenter.com on: 2025-11-12

Molecule ID: FYI-1016072 Edit

Molecule Structure InChIKey: MRLFFZIIRRKXBJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016072
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.6872    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109    1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2583    3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    2.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287    5.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    3.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8013    4.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8754    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4674    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6621    4.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016072-3D
FYIcenter.com

 44 44  0     0  0  0  0  0  0999 V2000
   -3.5485    0.3073    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -0.3154    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388   -0.4945   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5492    0.5961   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    2.3466    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -2.4387    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -0.3147   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    0.3595   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    0.1394   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -0.0890   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.7972    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.8042   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052   -0.9850   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    1.0816   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.5584    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -0.6146    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    1.1894    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -1.2328    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.3493    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.7562    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.7995    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.3924    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -1.1836    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -0.6525   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.8290   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.1315    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.9916   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633    0.5022    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   -0.8417   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703   -0.5825    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.1192    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552    1.6537   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -1.2597    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -1.5610   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1456   -1.8250   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614   -1.3408   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1541    1.8195    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743    1.5700   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    2.4169   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.4007   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -1.4244    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.4615    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1125   -1.2314   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    1.3627   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

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2026-04-13, 677👍, 0💬