Summary

IMPPAT Phytochemical identifier: IMPHY017252

Phytochemical name: 1-Ethyl 3-methyl malonate

Synonymous chemical names:
ethyl methyl malonate

External chemical identifiers:
CID:278506, ZINC:ZINC000001716759, SureChEMBL:SCHEMBL79626

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Chemical structure information

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

InChI:
InChI=1S/C6H10O4/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3

InChIKey:
LIRDIZPKBSSVBK-UHFFFAOYSA-N

DeepSMILES:
CCOC=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: 0.252

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Chemical structure download