ChemFOnt: Showing chemical card for 2-Hydroxy-2-ethylsuccinic acid (CFc000040233)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:37 UTC

Chemfont ID

CFc000040233

Molecule Identification

Common Name

2-Hydroxy-2-ethylsuccinic acid

Definition

2-Hydroxy-2-ethylsuccinic acid belongs to the family of Hydroxy Fatty Acids. These are fatty acids in which the chain bears an hydroxyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-2-ethylsuccinate	Generator
(R)-2-Ethylmalic acid	Generator
2-Ethylmalic acid	Generator

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.1406

Monoisotopic Molecular Weight

162.05282343

IUPAC Name

2-ethyl-2-hydroxybutanedioic acid

Traditional Name

2-ethyl-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

InChI Key

YVYGHRNLPUMVBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Tertiary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059758)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	284 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-0.16	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.11 m³·mol⁻¹	ChemAxon
Polarizability	14.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059758

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

388797

KEGG Compound ID

C02488

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439736

PDB ID

Not Available

ChEBI ID

89897

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-2-ethylsuccinic acid (CFc000040233)

MOL for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

3D MOL for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

3D SDF for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

3D-SDF for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

PDB for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

3D PDB for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

SMILES for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

INCHI for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

Structure for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)

3D Structure for CFc000040233 (2-Hydroxy-2-ethylsuccinic acid)