Summary

IMPPAT Phytochemical identifier: IMPHY016615

Phytochemical name: Diethyl malonate

Synonymous chemical names:
diethyl malonate

External chemical identifiers:
CID:7761, ChEMBL:CHEMBL177114, ChEBI:167785, ZINC:ZINC000001648281, FDASRS:53A58PA183, SureChEMBL:SCHEMBL8636, MolPort-000-871-970

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Chemical structure information

SMILES:
CCOC(=O)CC(=O)OCC

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

InChIKey:
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CC=O)OCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.145

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Chemical structure download