Summary

IMPPAT Phytochemical identifier: IMPHY015685

Phytochemical name: 1,5,5-Trimethylbicyclo[2.2.1]heptan-2-one

Synonymous chemical names:
fenchone, iso

External chemical identifiers:
CID:12311001, SureChEMBL:SCHEMBL22693915

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Chemical structure information

SMILES:
O=C1CC2CC1(C)CC2(C)C

InChI:
InChI=1S/C10H16O/c1-9(2)6-10(3)5-7(9)4-8(10)11/h7H,4-6H2,1-3H3

InChIKey:
BGKHEYBJLXKPGX-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC5C)CC5C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC1C2

Scaffold Graph/Node level:
OC1CC2CCC1C2

Scaffold Graph level:
CC1CC2CCC1C2

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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: Fenchane monoterpenoids

NP-Likeness score: 2.292

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Chemical structure download