Summary

IMPPAT Phytochemical identifier: IMPHY017582

Phytochemical name: Diethyl fumarate

Synonymous chemical names:
diethyl fumarate

External chemical identifiers:
CID:638144, ChEMBL:CHEMBL3187857, ChEBI:87388, ZINC:ZINC000003860363, FDASRS:5WBU5A3E8A, SureChEMBL:SCHEMBL42602, MolPort-003-934-342

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Chemical structure information

SMILES:
CCOC(=O)/C=C/C(=O)OCC

InChI:
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey:
IEPRKVQEAMIZSS-AATRIKPKSA-N

DeepSMILES:
CCOC=O)/C=C/C=O)OCC

Functional groups:
COC(=O)/C=C/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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.101

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Chemical structure download