Molecule FYI-1002225

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A

Molecule Summary:

ID: FYI-1002225
Names:
InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
SMILES: CCCC(C)=O

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002225 Edit

Molecule Structure InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002225
FYIcenter.com

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002225-3D
FYIcenter.com

 16 15  0     0  0  0  0  0  0999 V2000
    1.2198   -1.2777    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.4130   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.6021   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.2721    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.0572   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.8737    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.2185   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.2575    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.0683   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.0562    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8969   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.9060    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.4735    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.4962    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    1.5002   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2923    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
$$$$

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2023-02-28, 164👍, 0💬