Summary

IMPPAT Phytochemical identifier: IMPHY006678

Phytochemical name: 4-Acetyl-1,4-dimethyl-1-cyclohexene

Synonymous chemical names:
1,4-dimethyl-cyclohex-1-yl-methyl-ketone, 1,4-dimethyl-cyclohex-3-enyl-methyl-ketone, 1-(1,4-dimethyl-3-cyclohexen-1-yl) ethanone, 4-acetyl-1,4-dimethyl-1-cyclohexene

External chemical identifiers:
CID:65289, ChEBI:171953, FDASRS:US73ACJ84D, SureChEMBL:SCHEMBL3505753

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Chemical structure information

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

InChI:
InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3

InChIKey:
BIUSXTISNNLMOR-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))C)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: 2.589

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Chemical structure download