Summary

IMPPAT Phytochemical identifier: IMPHY016665

Phytochemical name: Furfuryl octanoate

Synonymous chemical names:
furfuryl octanoate

External chemical identifiers:
CID:61985, ChEBI:174158, ZINC:ZINC000001850468, FDASRS:24FE04Z37C, SureChEMBL:SCHEMBL2395752, MolPort-003-960-109

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCc1ccco1

InChI:
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

InChIKey:
JNIWCVWKECYDSV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=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: -0.315

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Chemical structure download