Summary

IMPPAT Phytochemical identifier: IMPHY006668

Phytochemical name: Isophorone

Synonymous chemical names:
3,5,5-trimethyl-2-cyclohexen-1-one, 3,5,5-trimethyl-2-cyclohexen-1-one (isophoron edulan 1, 3,5,5-trimethyl-2-cyclohexen-1-one (isophorone), 3,5,5-trimethyl-2-cyclohexenone, alpha-isophorone, isophorone, isophorone (4-keto)

External chemical identifiers:
CID:6544, ChEMBL:CHEMBL1882894, ChEBI:34800, ZINC:ZINC000014822379, FDASRS:2BR99VR6WA, SureChEMBL:SCHEMBL22522, MolPort-000-701-433

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Chemical structure information

SMILES:
CC1=CC(=O)CC(C1)(C)C

InChI:
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChIKey:
HJOVHMDZYOCNQW-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6)C)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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 1.293

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Chemical structure download