Summary

IMPPAT Phytochemical identifier: IMPHY017084

Phytochemical name: (1R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one

Synonymous chemical names:
car-3-en-2-one, car-3-ene-2-one

External chemical identifiers:
CID:13901618, SureChEMBL:SCHEMBL11859804

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Chemical structure information

SMILES:
CC1=CCC2C(C1=O)C2(C)C

InChI:
InChI=1S/C10H14O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h4,7-8H,5H2,1-3H3

InChIKey:
SAFIHMIEMQFPDA-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6=O))C3C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC12

Scaffold Graph/Node level:
OC1CCCC2CC12

Scaffold Graph level:
CC1CCCC2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 2.406

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Chemical structure download