Summary

IMPPAT Phytochemical identifier: IMPHY013763

Phytochemical name: 3,5,5-Trimethylcyclohex-3-en-1-one

Synonymous chemical names:
3,5,5-trimethyl-3-cyclohexenone, 3.5,5-trimethyl cyclohex-3-en-1-one, β-phorone

External chemical identifiers:
CID:10108, ZINC:ZINC000100488727, FDASRS:R817UQW62V, SureChEMBL:SCHEMBL4359239

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Chemical structure information

SMILES:
O=C1CC(=CC(C1)(C)C)C

InChI:
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3

InChIKey:
LKOKKQDYMZUSCG-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CCC6)C)C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCC1

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: Monocyclic monoterpenoids

NP-Likeness score: 1.496

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Chemical structure download