ChemFOnt: Showing chemical card for 2,3-Diethylbut-2-enedioic acid (CFc000234921)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:11 UTC

Chemfont ID

CFc000234921

Molecule Identification

Common Name

2,3-Diethylbut-2-enedioic acid

Definition

2,3-Diethylbut-2-enedioic acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a significant number of articles have been published on 2,3-Diethylbut-2-enedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Diethylbut-2-enedioate	Generator

Chemical Formula

C₈H₁₂O₄

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.073558866

IUPAC Name

diethylbut-2-enedioic acid

Traditional Name

diethylbut-2-enedioic acid

CAS Registry Number

Not Available

SMILES

CCC(C(O)=O)=C(CC)C(O)=O

InChI Identifier

InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)

InChI Key

HAHASQAKYSVXBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
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	3.28 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.64	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	42.52 m³·mol⁻¹	ChemAxon
Polarizability	16.86 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

HMDB0255396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53400730

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Diethylbut-2-enedioic acid (CFc000234921)

MOL for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

3D MOL for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

3D SDF for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

3D-SDF for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

PDB for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

3D PDB for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

SMILES for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

INCHI for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

Structure for CFc000234921 (2,3-Diethylbut-2-enedioic acid)

3D Structure for CFc000234921 (2,3-Diethylbut-2-enedioic acid)