ChemFOnt: Showing chemical card for 4-hydroxyoctanedioic acid (CFc000137733)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:12:39 UTC

Chemfont ID

CFc000137733

Molecule Identification

Common Name

4-hydroxyoctanedioic acid

Definition

SCHEMBL5970906 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. SCHEMBL5970906 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄O₅

Average Molecular Weight

190.195

Monoisotopic Molecular Weight

190.084123551

IUPAC Name

4-hydroxyoctanedioic acid

Traditional Name

4-hydroxyoctanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCC(O)=O)CCC(O)=O

InChI Identifier

InChI=1S/C8H14O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)

InChI Key

DFBJQHIBNXOTFT-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
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	23 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.0069	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-2.7	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	7	ChemAxon
Refractivity	43.61 m³·mol⁻¹	ChemAxon
Polarizability	19.18 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

HMDB0157325

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

57735687

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxyoctanedioic acid (CFc000137733)

MOL for CFc000137733 (4-hydroxyoctanedioic acid)

3D MOL for CFc000137733 (4-hydroxyoctanedioic acid)

3D SDF for CFc000137733 (4-hydroxyoctanedioic acid)

3D-SDF for CFc000137733 (4-hydroxyoctanedioic acid)

PDB for CFc000137733 (4-hydroxyoctanedioic acid)

3D PDB for CFc000137733 (4-hydroxyoctanedioic acid)

SMILES for CFc000137733 (4-hydroxyoctanedioic acid)

INCHI for CFc000137733 (4-hydroxyoctanedioic acid)

Structure for CFc000137733 (4-hydroxyoctanedioic acid)

3D Structure for CFc000137733 (4-hydroxyoctanedioic acid)