ChemFOnt: Showing chemical card for 2-hydroxyheptanoic acid (CFc000141442)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:52 UTC

Chemfont ID

CFc000141442

Molecule Identification

Common Name

2-hydroxyheptanoic acid

Definition

2-hydroxyheptanoic acid, also known as 2-hydroxy enanthoate, 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. 2-hydroxyheptanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy enanthoic acid	ChEBI
2-Hydroxy enanthoate	Generator
2-Hydroxyheptanoate	Generator

Chemical Formula

C₇H₁₄O₃

Average Molecular Weight

146.186

Monoisotopic Molecular Weight

146.094294311

IUPAC Name

2-hydroxyheptanoic acid

Traditional Name

2-hydroxy enanthoic acid

CAS Registry Number

636-69-1

SMILES

CCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)

InChI Key

RGMMREBHCYXQMA-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
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:73752 )
Hydroxy fatty acids (LMFA01050016 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	31.6 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.38	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-3.8	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	5	ChemAxon
Refractivity	37.17 m³·mol⁻¹	ChemAxon
Polarizability	16.1 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

HMDB0161034

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

2750949

PDB ID

Not Available

ChEBI ID

73752

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxyheptanoic acid (CFc000141442)

MOL for CFc000141442 (2-hydroxyheptanoic acid)

3D MOL for CFc000141442 (2-hydroxyheptanoic acid)

3D SDF for CFc000141442 (2-hydroxyheptanoic acid)

3D-SDF for CFc000141442 (2-hydroxyheptanoic acid)

PDB for CFc000141442 (2-hydroxyheptanoic acid)

3D PDB for CFc000141442 (2-hydroxyheptanoic acid)

SMILES for CFc000141442 (2-hydroxyheptanoic acid)

INCHI for CFc000141442 (2-hydroxyheptanoic acid)

Structure for CFc000141442 (2-hydroxyheptanoic acid)

3D Structure for CFc000141442 (2-hydroxyheptanoic acid)