Summary

IMPPAT Phytochemical identifier: IMPHY003287

Phytochemical name: 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl-

Synonymous chemical names:
2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1,4-dione, 2-hydroxy-3,5,5-trimethylcyclohexa-1,4-dion-2-ene, 3,5,5-trimethyl-2-hydroxy-2-cyclohexen-1,4-dione, 3,5,5-trimethyl-2-hydroxy-2cyclohexene-1,4-dione

External chemical identifiers:
CID:37246, SureChEMBL:SCHEMBL3154825

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Chemical structure information

SMILES:
O=C1CC(C)(C)C(=O)C(=C1O)C

InChI:
InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3

InChIKey:
BSRFZJMVFOPNKR-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C)C=O)C=C6O))C

Functional groups:
CC1=C(O)C(=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: 1.907

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Chemical structure download