Molecule FYI-1013087

A

Molecule Summary:

ID: FYI-1013087
Names:
InChIKey: ZTMZUYHXZPUDRF-UHFFFAOYSA-N
SMILES: CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2

Received at FYIcenter.com on: 2024-11-13

Molecule ID: FYI-1013087 Edit

Molecule Structure InChIKey: ZTMZUYHXZPUDRF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013087
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.3338    6.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    7.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4915    2.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6053    3.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013087-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
    2.3055   -0.7090    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    0.6138    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835   -0.7020    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.4595   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -0.6968   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.1364   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1276   -2.1632    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    2.7692    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.4534   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6110   -0.3015   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -0.6013    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.9946   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4194    3.6893    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.1375   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 20 44  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1098👍, 0💬