Summary

IMPPAT Phytochemical identifier: IMPHY016959

Phytochemical name: 5-Hexyl-4-methyldihydrofuran-2(3H)-one

Synonymous chemical names:
3-methyl-4-decanolide

External chemical identifiers:
CID:106756, ChEBI:171842, SureChEMBL:SCHEMBL1773872

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Chemical structure information

SMILES:
CCCCCCC1OC(=O)CC1C

InChI:
InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3

InChIKey:
XNRLAEXLQFIKEY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CC5C

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: 2.011

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Chemical structure download