Summary

IMPPAT Phytochemical identifier: IMPHY017323

Phytochemical name: Butanedioic acid, ethyl methyl ester

Synonymous chemical names:
ethyl methyl succinate

External chemical identifiers:
CID:522068, ChEBI:173693, SureChEMBL:SCHEMBL1981808, MolPort-026-219-026

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Chemical structure information

SMILES:
CCOC(=O)CCC(=O)OC

InChI:
InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3

InChIKey:
HXXRQBBSGZDQNP-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCC=O)OC

Functional groups:
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: -0.077

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Chemical structure download