Summary

IMPPAT Phytochemical identifier: IMPHY017196

Phytochemical name: Allyl octanoate

Synonymous chemical names:
allyl octanoate

External chemical identifiers:
CID:20219, ChEMBL:CHEMBL2229586, ChEBI:172058, ZINC:ZINC000001665023, FDASRS:17ZH17CKME, SureChEMBL:SCHEMBL126629

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCC=C

InChI:
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3

InChIKey:
PZGMUSDNQDCNAG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=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: 0.357

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Chemical structure download