ChemFOnt: Showing chemical card for 4-ethoxy-2-hydroxy-4-oxobutanoic acid (CFc000147271)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:24 UTC

Chemfont ID

CFc000147271

Molecule Identification

Common Name

4-ethoxy-2-hydroxy-4-oxobutanoic acid

Definition

4-ethoxy-2-hydroxy-4-oxobutanoic acid belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on 4-ethoxy-2-hydroxy-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethoxy-2-hydroxy-4-oxobutanoate	Generator

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.141

Monoisotopic Molecular Weight

162.052823422

IUPAC Name

4-ethoxy-2-hydroxy-4-oxobutanoic acid

Traditional Name

4-ethoxy-2-hydroxy-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O5/c1-2-11-5(8)3-4(7)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)

InChI Key

FFOKDOPEBQXHEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	142 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.61	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	34.39 m³·mol⁻¹	ChemAxon
Polarizability	15 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

HMDB0166863

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8305633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10130115

PDB ID

Not Available

ChEBI ID

138665

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethoxy-2-hydroxy-4-oxobutanoic acid (CFc000147271)

MOL for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

3D MOL for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

3D SDF for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

3D-SDF for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

PDB for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

3D PDB for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

SMILES for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

INCHI for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

Structure for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)

3D Structure for CFc000147271 (4-ethoxy-2-hydroxy-4-oxobutanoic acid)