Summary

IMPPAT Phytochemical identifier: IMPHY008144

Phytochemical name: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

Synonymous chemical names:
2,6,6-trimethyl-2-cyclohexene-1,4-dione, 2,6,6-trimethyl-2-cyclohexene-1,4-dione b, 3,5,5-trimethyl-2-cyclohexene-1,4-dione, 4-ketoisophorone, 4-oxo-isophorone, 4-oxoisophorone

External chemical identifiers:
CID:62374, ZINC:ZINC000003881445, FDASRS:72WY3KLB5R, SureChEMBL:SCHEMBL444616, MolPort-002-506-988

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Chemical structure information

SMILES:
O=C1C=C(C)C(=O)C(C1)(C)C

InChI:
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

InChIKey:
AYJXHIDNNLJQDT-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)CC6)C)C

Functional groups:
CC1=CC(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)CC1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: 2.078

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Chemical structure download