ChemFOnt: Showing chemical card for 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid (CFc000228835)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:03 UTC

Chemfont ID

CFc000228835

Molecule Identification

Common Name

2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid

Definition

2,2-dichloro-12-(4-chlorophenyl)dodecanoic 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 2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dichloro-12-(4-chlorophenyl)dodecanoate	Generator
2,2-Dichloro-12-(p-chlorophenyl)-dodecanoic acid	MeSH

Chemical Formula

C₁₈H₂₅Cl₃O₂

Average Molecular Weight

379.75

Monoisotopic Molecular Weight

378.0920131

IUPAC Name

2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

Traditional Name

2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(Cl)(Cl)CCCCCCCCCCC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H25Cl3O2/c19-16-12-10-15(11-13-16)9-7-5-3-1-2-4-6-8-14-18(20,21)17(22)23/h10-13H,1-9,14H2,(H,22,23)

InChI Key

GPCJDSXBRMKASP-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
Chlorobenzene
Halobenzene
Halogenated fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.5e-06 g/L	ALOGPS
logP	7.03	ALOGPS
logP	7.91	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	3.77	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	12	ChemAxon
Refractivity	98.4 m³·mol⁻¹	ChemAxon
Polarizability	41.21 Å³	ChemAxon
Number of Rings	1	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

HMDB0249301

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8105362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9929731

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid (CFc000228835)

MOL for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D MOL for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D SDF for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D-SDF for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

PDB for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D PDB for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

SMILES for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

INCHI for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

Structure for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)

3D Structure for CFc000228835 (2,2-Dichloro-12-(4-chlorophenyl)dodecanoic acid)