Summary

IMPPAT Phytochemical identifier: IMPHY015477

Phytochemical name: Oxalic acid, allyl octyl ester

Synonymous chemical names:
allyl octyl ester oxalic acid

External chemical identifiers:
CID:6420247, SureChEMBL:SCHEMBL2352256

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)C(=O)OCC=C

InChI:
InChI=1S/C13H22O4/c1-3-5-6-7-8-9-11-17-13(15)12(14)16-10-4-2/h4H,2-3,5-11H2,1H3

InChIKey:
AKTXZSQBASLVEG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)C=O)OCC=C

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.259

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Chemical structure download