ChemFOnt: Showing chemical card for 9,10-dihydroxy-18-oxooctadecanoic acid (CFc000152957)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:01 UTC

Chemfont ID

CFc000152957

Molecule Identification

Common Name

9,10-dihydroxy-18-oxooctadecanoic acid

Definition

9,10-dihydroxy-18-oxooctadecanoic 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. 9,10-dihydroxy-18-oxooctadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Dihydroxy-18-oxooctadecanoate	Generator

Chemical Formula

C₁₈H₃₄O₅

Average Molecular Weight

330.465

Monoisotopic Molecular Weight

330.240624195

IUPAC Name

9,10-dihydroxy-18-oxooctadecanoic acid

Traditional Name

9,10-dihydroxy-18-oxooctadecanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCCCCC=O)C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h15-17,20-21H,1-14H2,(H,22,23)

InChI Key

JDOUPTKACBMUQM-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-hydrogen aldehyde
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Alcohol
Hydrocarbon derivative
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	0.085 g/L	ALOGPS
logP	3.38	ALOGPS
logP	3.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	90.06 m³·mol⁻¹	ChemAxon
Polarizability	40.25 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

HMDB0172549

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 9,10-dihydroxy-18-oxooctadecanoic acid (CFc000152957)

MOL for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

3D MOL for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

3D SDF for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

3D-SDF for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

PDB for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

3D PDB for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

SMILES for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

INCHI for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

Structure for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)

3D Structure for CFc000152957 (9,10-dihydroxy-18-oxooctadecanoic acid)