ChemFOnt: Showing chemical card for 6-(2-Hydroxyethoxy)-6-oxohexanoic acid (CFc000042097)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042097

Molecule Identification

Common Name

6-(2-Hydroxyethoxy)-6-oxohexanoic acid

Definition

6-(2-Hydroxyethoxy)-6-oxohexanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxyethyl) hydrogen adipate	ChEBI
Adipinic acid ethylene glycol monoester	ChEBI
(2-Hydroxyethyl) hydrogen adipic acid	Generator
Adipinate ethylene glycol monoester	Generator
6-(2-Hydroxyethoxy)-6-oxohexanoate	Generator

Chemical Formula

C₈H₁₄O₅

Average Molecular Weight

190.1938

Monoisotopic Molecular Weight

190.084123558

IUPAC Name

6-(2-hydroxyethoxy)-6-oxohexanoic acid

Traditional Name

6-(2-hydroxyethoxy)-6-oxohexanoic acid

CAS Registry Number

94109-19-0

SMILES

OCCOC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

InChI Key

YXCHMHANQUUDOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
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

dicarboxylic acid monoester (CHEBI:84086 )
hydroxy monocarboxylic acid (CHEBI:84086 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061681)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.9 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.054	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	4.17	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	8	ChemAxon
Refractivity	43.8 m³·mol⁻¹	ChemAxon
Polarizability	19.31 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

HMDB0061681

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

4066086

PDB ID

Not Available

ChEBI ID

84086

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(2-Hydroxyethoxy)-6-oxohexanoic acid (CFc000042097)

MOL for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D MOL for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D SDF for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D-SDF for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

PDB for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D PDB for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

SMILES for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

INCHI for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

Structure for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)

3D Structure for CFc000042097 (6-(2-Hydroxyethoxy)-6-oxohexanoic acid)