ChemFOnt: Showing chemical card for 2-Chlorooctadecanoic acid (CFc000224612)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:15 UTC

Chemfont ID

CFc000224612

Molecule Identification

Common Name

2-Chlorooctadecanoic acid

Definition

2-chloro-stearic 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. Based on a literature review a significant number of articles have been published on 2-chloro-stearic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-stearate	Generator
2-Chlorooctadecanoate	Generator

Chemical Formula

C₁₈H₃₅ClO₂

Average Molecular Weight

318.93

Monoisotopic Molecular Weight

318.2325581

IUPAC Name

2-chlorooctadecanoic acid

Traditional Name

2-chlorooctadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(Cl)C(O)=O

InChI Identifier

InChI=1S/C18H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)

InChI Key

DQNLLSNNESIVOE-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
Halogenated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl chloride
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
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	4.6e-05 g/L	ALOGPS
logP	8.24	ALOGPS
logP	7.63	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.83 m³·mol⁻¹	ChemAxon
Polarizability	40.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245076

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11480878

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-Chlorooctadecanoic acid (CFc000224612)

MOL for CFc000224612 (2-Chlorooctadecanoic acid)

3D MOL for CFc000224612 (2-Chlorooctadecanoic acid)

3D SDF for CFc000224612 (2-Chlorooctadecanoic acid)

3D-SDF for CFc000224612 (2-Chlorooctadecanoic acid)

PDB for CFc000224612 (2-Chlorooctadecanoic acid)

3D PDB for CFc000224612 (2-Chlorooctadecanoic acid)

SMILES for CFc000224612 (2-Chlorooctadecanoic acid)

INCHI for CFc000224612 (2-Chlorooctadecanoic acid)

Structure for CFc000224612 (2-Chlorooctadecanoic acid)

3D Structure for CFc000224612 (2-Chlorooctadecanoic acid)