Summary

IMPPAT Phytochemical identifier: IMPHY008159

Phytochemical name: Whiskey lactone

Synonymous chemical names:
beta-methyl-gamma-octalactone

External chemical identifiers:
CID:62900, ChEBI:171753, SureChEMBL:SCHEMBL114791, MolPort-003-960-177

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Chemical structure information

SMILES:
CC1CC(=O)OC1CCCC

InChI:
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

InChIKey:
WNVCMFHPRIBNCW-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OC5CCCC

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Paraconic acids and derivatives

NP-Likeness score: 2.103

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Chemical structure download