Summary

IMPPAT Phytochemical identifier: IMPHY017107

Phytochemical name: 3,5-Dimethyl-2-cyclohexen-1-one

Synonymous chemical names:
3,5-dimethyl-2-cyclohexen-1-one

External chemical identifiers:
CID:14291, SureChEMBL:SCHEMBL1042381, MolPort-001-781-500

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Chemical structure information

SMILES:
CC1CC(=CC(=O)C1)C

InChI:
InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3

InChIKey:
NOQKKFBBAODEHN-UHFFFAOYSA-N

DeepSMILES:
CCCC=CC=O)C6)))C

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: Menthane monoterpenoids

NP-Likeness score: 1.733

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Chemical structure download