Summary

IMPPAT Phytochemical identifier: IMPHY001797

Phytochemical name: 2-Methylcyclohexanone

Synonymous chemical names:
2-methylcyclohexanone

External chemical identifiers:
CID:11419, ChEMBL:CHEMBL1946183, FDASRS:56E8224ZFJ, SureChEMBL:SCHEMBL20714, MolPort-001-781-872

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Chemical structure information

SMILES:
CC1CCCCC1=O

InChI:
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3

InChIKey:
LFSAPCRASZRSKS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6=O

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.094

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Chemical structure download