ChemFOnt: Showing chemical card for 2-hydroxytridecanedioic acid (CFc000164482)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:11 UTC

Chemfont ID

CFc000164482

Molecule Identification

Common Name

2-hydroxytridecanedioic acid

Definition

2-hydroxytridecanedioic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 2-hydroxytridecanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxytridecanedioate	Generator

Chemical Formula

C₁₃H₂₄O₅

Average Molecular Weight

260.33

Monoisotopic Molecular Weight

260.162373873

IUPAC Name

2-hydroxytridecanedioic acid

Traditional Name

2-hydroxytridecanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCCCCCCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H24O5/c14-11(13(17)18)9-7-5-3-1-2-4-6-8-10-12(15)16/h11,14H,1-10H2,(H,15,16)(H,17,18)

InChI Key

PGZHIQDHQSXFEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	0.46 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.73	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	29.77 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

HMDB0184194

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxytridecanedioic acid (CFc000164482)

MOL for CFc000164482 (2-hydroxytridecanedioic acid)

3D MOL for CFc000164482 (2-hydroxytridecanedioic acid)

3D SDF for CFc000164482 (2-hydroxytridecanedioic acid)

3D-SDF for CFc000164482 (2-hydroxytridecanedioic acid)

PDB for CFc000164482 (2-hydroxytridecanedioic acid)

3D PDB for CFc000164482 (2-hydroxytridecanedioic acid)

SMILES for CFc000164482 (2-hydroxytridecanedioic acid)

INCHI for CFc000164482 (2-hydroxytridecanedioic acid)

Structure for CFc000164482 (2-hydroxytridecanedioic acid)

3D Structure for CFc000164482 (2-hydroxytridecanedioic acid)