ChemFOnt: Showing chemical card for 2-Hydroxyglutaric acid diethyl ester (CFc000283426)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:40 UTC

Chemfont ID

CFc000283426

Molecule Identification

Common Name

2-Hydroxyglutaric acid diethyl ester

Definition

Flavouring compound [Flavornet]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyglutaric acid diethyl ester	ChEBI
Diethyl 2-hydroxyglutarate	ChEBI
2-Hydroxyglutarate diethyl ester	Generator
Diethyl 2-hydroxyglutaric acid	Generator
Diethyl 2-hydroxypentanedioic acid	Generator

Chemical Formula

C₉H₁₆O₅

Average Molecular Weight

204.222

Monoisotopic Molecular Weight

204.099773615

IUPAC Name

1,5-diethyl 2-hydroxypentanedioate

Traditional Name

1,5-diethyl 2-hydroxypentanedioate

CAS Registry Number

69134-53-8

SMILES

CCOC(=O)CCC(O)C(=O)OCC

InChI Identifier

InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3

InChI Key

DYLHSDCNOUDICA-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
Monosaccharide
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
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

diester (CHEBI:87295 )

Functional Ontology

Exogenous (HMDB: HMDB0303910)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	41.1 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.18	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.67 m³·mol⁻¹	ChemAxon
Polarizability	21.43 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

HMDB0303910

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029763

KNApSAcK ID

Not Available

Chemspider ID

13752979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13270883

PDB ID

Not Available

ChEBI ID

87295

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxyglutaric acid diethyl ester (CFc000283426)

MOL for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

3D MOL for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

3D SDF for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

3D-SDF for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

PDB for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

3D PDB for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

SMILES for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

INCHI for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

Structure for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)

3D Structure for CFc000283426 (2-Hydroxyglutaric acid diethyl ester)