Summary

IMPPAT Phytochemical identifier: IMPHY015691

Phytochemical name: Furfuryl hexanoate

Synonymous chemical names:
furfuryl hexanoatae, furfuryl hexanoate

External chemical identifiers:
CID:557222, ZINC:ZINC000002557904, SureChEMBL:SCHEMBL8579272

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Chemical structure information

SMILES:
CCCCCC(=O)OCc1ccco1

InChI:
InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3

InChIKey:
IBIDUABZZSJJNF-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCcccco5

Functional groups:
COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.436

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Chemical structure download