Summary

IMPPAT Phytochemical identifier: IMPHY015040

Phytochemical name: 3-Pinanone

Synonymous chemical names:
e-pinocamphone, pinocamphone

External chemical identifiers:
CID:11038, ChEBI:171963, SureChEMBL:SCHEMBL7839978

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Chemical structure information

SMILES:
O=C1CC2CC(C1C)C2(C)C

InChI:
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3

InChIKey:
MQPHVIPKLRXGDJ-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C))C4C)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: 2.524

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Chemical structure download