ChemFOnt: Showing chemical card for 2-ethyl-2-hydroxypropanedioic acid (CFc000141076)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:22 UTC

Chemfont ID

CFc000141076

Molecule Identification

Common Name

2-ethyl-2-hydroxypropanedioic acid

Definition

Aethyltartronsaure belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Aethyltartronsaure is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₈O₅

Average Molecular Weight

148.114

Monoisotopic Molecular Weight

148.037173358

IUPAC Name

2-ethyl-2-hydroxypropanedioic acid

Traditional Name

2-ethyl-2-hydroxypropanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C5H8O5/c1-2-5(10,3(6)7)4(8)9/h10H,2H2,1H3,(H,6,7)(H,8,9)

InChI Key

WNVYLFYOHRMKGV-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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	319 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-0.091	ChemAxon
logS	0.33	ALOGPS
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	-5	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	3	ChemAxon
Refractivity	29.56 m³·mol⁻¹	ChemAxon
Polarizability	12.68 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

HMDB0160668

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

15153116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-ethyl-2-hydroxypropanedioic acid (CFc000141076)

MOL for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

3D MOL for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

3D SDF for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

3D-SDF for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

PDB for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

3D PDB for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

SMILES for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

INCHI for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

Structure for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)

3D Structure for CFc000141076 (2-ethyl-2-hydroxypropanedioic acid)