2-Butenedioic acid methyl ester

HCID 61799

Substructure search Find similar structures

Basic information

CAS: 44836-34-2
Standard SMILES: COC(=O)C=CC(=O)O
InChIKey: NKHAVTQWNUWKEO-UHFFFAOYSA-N
Molecular formula: C5H6O4
Average molar mass: 130.1 g/mol
Monoisotopic mass: 130.02660867

Overview

4-methoxy-4-oxobut-2-enoic acid has been reported in Rothmannia longiflora, Maclura cochinchinensis, and Tagetes minuta with data available.

Names & identifiers

Preferred name: 2-Butenedioic acid methyl ester
IUPAC: 4-methoxy-4-oxobut-2-enoic acid

Names & synonyms

44836-34-2SCHEMBL60133SCHEMBL59565632-Butenedioic acid methyl esterCHEMBL4577612DTXSID508597874-methoxy-4-oxo-but-2-enoic acidRPC34545AKOS030228471SY039225DB-047798NS00132701

Database identifiers

CAS: 44836-34-2
PubChem CID: 61799
DTXSID: DTXSID50859787
ChEMBL: CHEMBL4577612

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 147

Related reactions

6 records

New reaction record

HRID 295911As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 662381As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 947254As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1224004As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2129265As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2141471As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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