Summary

IMPPAT Phytochemical identifier: IMPHY016509

Phytochemical name: Allyl heptanoate

Synonymous chemical names:
allyl heptanoate

External chemical identifiers:
CID:8878, ChEMBL:CHEMBL2268885, ZINC:ZINC000001577282, FDASRS:AU4CYG9V68, SureChEMBL:SCHEMBL20820, MolPort-003-959-945

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Chemical structure information

SMILES:
CCCCCCC(=O)OCC=C

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

InChIKey:
SJWKGDGUQTWDRV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OCC=C

Functional groups:
C=CC, COC(C)=O

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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: 0.387

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Chemical structure download