Summary

IMPPAT Phytochemical identifier: IMPHY017396

Phytochemical name: 6,6-Dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one

Synonymous chemical names:
6,6-dimethyl-2-(3-oxobutyl) bicyclo(3.1.1) heptan-3-one

External chemical identifiers:
CID:536450, SureChEMBL:SCHEMBL21963658

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Chemical structure information

SMILES:
CC(=O)CCC1C(=O)CC2CC1C2(C)C

InChI:
InChI=1S/C13H20O2/c1-8(14)4-5-10-11-6-9(7-12(10)15)13(11,2)3/h9-11H,4-7H2,1-3H3

InChIKey:
POVCXAOBNHLOOF-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCC=O)CCCC6C4C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(C1)C2

Scaffold Graph/Node level:
OC1CC2CC(C1)C2

Scaffold Graph level:
CC1CC2CC(C1)C2

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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-Likeness score: 2.105

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Chemical structure download