Summary

IMPPAT Phytochemical identifier: IMPHY015425

Phytochemical name: Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-(2-methylpropyl)-

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

External chemical identifiers:
CID:549953

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Chemical structure information

SMILES:
CC(CC1C(=O)CC2CC1C2(C)C)C

InChI:
InChI=1S/C13H22O/c1-8(2)5-10-11-6-9(7-12(10)14)13(11,3)4/h8-11H,5-7H2,1-4H3

InChIKey:
BLQUUSSRJOLJLD-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)CCCC6C4C)C)))))))))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 Classifier Class: Pinane monoterpenoids

NP-Likeness score: 1.799

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Chemical structure download