ChemFOnt: Showing chemical card for 4-(2-hydroxyethoxy)-4-oxobutanoic acid (CFc000147270)

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

CFc000147270

Molecule Identification

Common Name

4-(2-hydroxyethoxy)-4-oxobutanoic acid

Definition

21583-38-0 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 very few articles have been published on 21583-38-0.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxyethyl) hydrogen succinic acid	Generator

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.141

Monoisotopic Molecular Weight

162.052823422

IUPAC Name

4-(2-hydroxyethoxy)-4-oxobutanoic acid

Traditional Name

4-(2-hydroxyethoxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OCCOC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C6H10O5/c7-3-4-11-6(10)2-1-5(8)9/h7H,1-4H2,(H,8,9)

InChI Key

DPIASIXITIGMOO-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
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	107 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	-0.94	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-2.8	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	6	ChemAxon
Refractivity	34.6 m³·mol⁻¹	ChemAxon
Polarizability	15.17 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

HMDB0166862

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

80267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88955

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(2-hydroxyethoxy)-4-oxobutanoic acid (CFc000147270)

MOL for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

3D MOL for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

3D SDF for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

3D-SDF for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

PDB for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

3D PDB for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

SMILES for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

INCHI for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

Structure for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)

3D Structure for CFc000147270 (4-(2-hydroxyethoxy)-4-oxobutanoic acid)