ChemFOnt: Showing chemical card for 2-Ethyl-6-hydroxyhexanoic acid (CFc000224652)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:19 UTC

Chemfont ID

CFc000224652

Molecule Identification

Common Name

2-Ethyl-6-hydroxyhexanoic acid

Definition

2-ethyl-6-hydroxyhexanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 2-ethyl-6-hydroxyhexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethyl-6-hydroxyhexanoate	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.213

Monoisotopic Molecular Weight

160.109944375

IUPAC Name

2-ethyl-6-hydroxyhexanoic acid

Traditional Name

2-ethyl-6-hydroxyhexanoic acid

CAS Registry Number

Not Available

SMILES

CCC(CCCCO)C(O)=O

InChI Identifier

InChI=1S/C8H16O3/c1-2-7(8(10)11)5-3-4-6-9/h7,9H,2-6H2,1H3,(H,10,11)

InChI Key

VGKURASSSAVYQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.7 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.36	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.18 m³·mol⁻¹	ChemAxon
Polarizability	17.98 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

HMDB0245116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15347904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17867498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Ethyl-6-hydroxyhexanoic acid (CFc000224652)

MOL for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

3D MOL for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

3D SDF for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

3D-SDF for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

PDB for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

3D PDB for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

SMILES for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

INCHI for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

Structure for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)

3D Structure for CFc000224652 (2-Ethyl-6-hydroxyhexanoic acid)