Molecule FYI-1003681

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A

Molecule Summary:

ID: FYI-1003681
Names:
InChIKey: PBKYSIMDORTIEU-UHFFFAOYSA-N
SMILES: CCC(CC)OC(C)=O

Received at FYIcenter.com on: 2023-07-18

Molecule ID: FYI-1003681 Edit

Molecule Structure InChIKey: PBKYSIMDORTIEU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CC)OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003681
FYIcenter.com

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003681-3D
FYIcenter.com

 23 22  0     0  0  0  0  0  0999 V2000
    0.5777    0.6223    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.1187   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.0273   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.9411    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.3618    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    2.3452   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.0710   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -0.0618   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    0.6775    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.0526   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    1.0242    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    0.5333   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -2.0402    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -1.2725    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    2.9534   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    2.8468    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.3171   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -3.1046    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -1.5943    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -2.0982   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7595    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    1.6679   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.1257    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2052👍, 0💬