Summary

IMPPAT Phytochemical identifier: IMPHY015807

Phytochemical name: Dimethyl malonate

Synonymous chemical names:
malonic acid dimethyl ester

External chemical identifiers:
CID:7943, ChEMBL:CHEMBL1986332, ZINC:ZINC000000388229, FDASRS:EM8Y79998C, SureChEMBL:SCHEMBL53913, MolPort-001-761-078

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Chemical structure information

SMILES:
COC(=O)CC(=O)OC

InChI:
InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3

InChIKey:
BEPAFCGSDWSTEL-UHFFFAOYSA-N

DeepSMILES:
COC=O)CC=O)OC

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: 0.403

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Chemical structure download