ChemFOnt: Showing chemical card for 10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid (CFc000237184)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:20 UTC

Chemfont ID

CFc000237184

Molecule Identification

Common Name

10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid

Definition

10-(2,3-dihydroxypropoxy)-10-oxodecanoic acid 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. Based on a literature review very few articles have been published on 10-(2,3-dihydroxypropoxy)-10-oxodecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-(2,3-Dihydroxypropoxy)-10-oxodecanoate	Generator

Chemical Formula

C₁₃H₂₄O₆

Average Molecular Weight

276.329

Monoisotopic Molecular Weight

276.157288493

IUPAC Name

10-(2,3-dihydroxypropoxy)-10-oxodecanoic acid

Traditional Name

10-(2,3-dihydroxypropoxy)-10-oxodecanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)COC(=O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C13H24O6/c14-9-11(15)10-19-13(18)8-6-4-2-1-3-5-7-12(16)17/h11,14-15H,1-10H2,(H,16,17)

InChI Key

ORZQTUZEWSLMLB-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

1-acyl-sn-glycerol
Monoacylglycerol
Medium-chain fatty acid
Monoradylglycerol
Fatty acid ester
Hydroxy fatty acid
Glycerolipid
Dicarboxylic acid or derivatives
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.73 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.09	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	68.17 m³·mol⁻¹	ChemAxon
Polarizability	30.59 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

HMDB0257660

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73304703

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54166489

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid (CFc000237184)

MOL for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

3D MOL for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

3D SDF for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

3D-SDF for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

PDB for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

3D PDB for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

SMILES for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

INCHI for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

Structure for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)

3D Structure for CFc000237184 (10-(2,3-Dihydroxypropoxy)-10-oxodecanoic acid)