ChemFOnt: Showing chemical card for 2-Chlorohexadecanoic Acid (CFc000224609)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:14 UTC

Chemfont ID

CFc000224609

Molecule Identification

Common Name

2-Chlorohexadecanoic Acid

Definition

2-chloro-palmitic 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 very few articles have been published on 2-chloro-palmitic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-palmitate	Generator
2-Chlorohexadecanoate	Generator

Chemical Formula

C₁₆H₃₁ClO₂

Average Molecular Weight

290.87

Monoisotopic Molecular Weight

290.2012579

IUPAC Name

2-chlorohexadecanoic acid

Traditional Name

2-chlorohexadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(Cl)C(O)=O

InChI Identifier

InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)

InChI Key

LDQUHRSWFMWRNG-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

Halogenated fatty acids (LMFA01090046 )

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	0.00013 g/L	ALOGPS
logP	7.46	ALOGPS
logP	6.74	ChemAxon
logS	-6.4	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	14	ChemAxon
Refractivity	81.63 m³·mol⁻¹	ChemAxon
Polarizability	36.21 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

HMDB0245073

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9262705

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-Chlorohexadecanoic Acid (CFc000224609)

MOL for CFc000224609 (2-Chlorohexadecanoic Acid)

3D MOL for CFc000224609 (2-Chlorohexadecanoic Acid)

3D SDF for CFc000224609 (2-Chlorohexadecanoic Acid)

3D-SDF for CFc000224609 (2-Chlorohexadecanoic Acid)

PDB for CFc000224609 (2-Chlorohexadecanoic Acid)

3D PDB for CFc000224609 (2-Chlorohexadecanoic Acid)

SMILES for CFc000224609 (2-Chlorohexadecanoic Acid)

INCHI for CFc000224609 (2-Chlorohexadecanoic Acid)

Structure for CFc000224609 (2-Chlorohexadecanoic Acid)

3D Structure for CFc000224609 (2-Chlorohexadecanoic Acid)