Summary

IMPPAT Phytochemical identifier: IMPHY005928

Phytochemical name: 4-Hydroxy-3,5,5-trimethylcyclohex-2-enone

Synonymous chemical names:
4-hydroxy-3,5,5-trimethylcyclohexan-1-on-2-ene

External chemical identifiers:
CID:566734, ChEMBL:CHEMBL463102, SureChEMBL:SCHEMBL6557553

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Chemical structure information

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

InChI:
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3

InChIKey:
RLDREDRZMOWDOA-UHFFFAOYSA-N

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

Functional groups:
CC(=O)C=C(C)C, CO

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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: 2.65

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Chemical structure download