ChemFOnt: Showing chemical card for 2-Butenedioic acid (2E)-, 1,4-diethyl ester (CFc000230781)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:37 UTC

Chemfont ID

CFc000230781

Molecule Identification

Common Name

2-Butenedioic acid (2E)-, 1,4-diethyl ester

Definition

1520-50-9 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 1520-50-9.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Diethyl but-2-enedioic acid	Generator
Diethylmaleic acid	Generator
Monoethyl maleate	MeSH
Ethyl hydrogen maleate	MeSH
Maleic acid, ethyl ester	MeSH
Diethyl maleic acid diester	MeSH
Ethyl maleate	MeSH
Maleic acid diethyl ester	MeSH
Diethyl maleate	MeSH

Chemical Formula

C₈H₁₂O₄

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.073558866

IUPAC Name

1,4-diethyl but-2-enedioate

Traditional Name

1,4-diethyl but-2-enedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C=CC(=O)OCC

InChI Identifier

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3

InChI Key

IEPRKVQEAMIZSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.9 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.43	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.64 m³·mol⁻¹	ChemAxon
Polarizability	17.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251249

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12201

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Butenedioic acid (2E)-, 1,4-diethyl ester (CFc000230781)

MOL for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

3D MOL for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

3D SDF for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

3D-SDF for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

PDB for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

3D PDB for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

SMILES for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

INCHI for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

Structure for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)

3D Structure for CFc000230781 (2-Butenedioic acid (2E)-, 1,4-diethyl ester)