Summary

IMPPAT Phytochemical identifier: IMPHY011122

Phytochemical name: 4-Acetyl-1-methylcyclohexene

Synonymous chemical names:
1-methyl-4-acetyi-cycio-hex-1-ene, 4-acetyl-1-methyl cyclohexene, 4-acetyl-1-methyl-1-cyclohexene, 4-acetyl-1-methylcyclohexene, 4-acetyl-1-methylcyclohexene*, acetyl-1-methylcyclohexene

External chemical identifiers:
CID:93019, ChEMBL:CHEMBL1990994, ChEBI:168849, FDASRS:X7R8GY320M, SureChEMBL:SCHEMBL1783157, MolPort-003-895-994

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Chemical structure information

SMILES:
CC1=CCC(CC1)C(=O)C

InChI:
InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3

InChIKey:
HOBBEYSRFFJETF-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.714

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Chemical structure download