Summary

IMPPAT Phytochemical identifier: IMPHY009856

Phytochemical name: 6,6-Dimethylbicyclo[3.1.1]heptan-2-one

Synonymous chemical names:
nopinone

External chemical identifiers:
CID:32735, SureChEMBL:SCHEMBL720591

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Chemical structure information

SMILES:
O=C1CCC2CC1C2(C)C

InChI:
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3

InChIKey:
XZFDKWMYCUEKSS-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C4C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC1C2

Scaffold Graph/Node level:
OC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

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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: Pinane monoterpenoids

NP-Likeness score: 2.399

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Chemical structure download