Summary

IMPPAT Phytochemical identifier: IMPHY016222

Phytochemical name: 3-Methyl-2-cyclohexen-1-one

Synonymous chemical names:
2-cyclohexe-1-one-3-methyl, 2-cyclohexen-1-one 3-methyl-, 3-methyl-2-cyclohexen-1-one, seudenone

External chemical identifiers:
CID:14511, ChEMBL:CHEMBL3139347, ChEBI:88428, ZINC:ZINC000003860608, FDASRS:786Y352V9X, SureChEMBL:SCHEMBL124901, MolPort-001-793-302

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Chemical structure information

SMILES:
CC1=CC(=O)CCC1

InChI:
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3

InChIKey:
IITQJMYAYSNIMI-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6

Functional groups:
CC(=O)C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

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 Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.588

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Chemical structure download