ChemFOnt: Showing chemical card for 3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid (CFc000237560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:01 UTC

Chemfont ID

CFc000237560

Molecule Identification

Common Name

3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid

Definition

2-[8-(2,4-dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic 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-[8-(2,4-dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[8-(2,4-Dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioate	Generator
3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoate	Generator

Chemical Formula

C₁₈H₂₄Cl₂O₆

Average Molecular Weight

407.28

Monoisotopic Molecular Weight

406.0949939

IUPAC Name

2-[8-(2,4-dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid

Traditional Name

2-[8-(2,4-dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCCCC1=C(Cl)C=C(Cl)C=C1)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)

InChI Key

NPZOIISFQXTCQN-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
1,3-dichlorobenzene
Branched fatty acid
Chlorobenzene
Halobenzene
Halogenated fatty acid
Hydroxy fatty acid
Benzenoid
Monocyclic benzene moiety
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Aryl chloride
Hydroxy acid
Aryl halide
Tertiary alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organohalogen compound
Organochloride
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	0.02 g/L	ALOGPS
logP	2.08	ALOGPS
logP	3.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	97.65 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	1	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

HMDB0258036

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14219251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19387340

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid (CFc000237560)

MOL for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

3D MOL for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

3D SDF for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

3D-SDF for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

PDB for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

3D PDB for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

SMILES for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

INCHI for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

Structure for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)

3D Structure for CFc000237560 (3-Carboxy-11-(2,4-dichlorophenyl)-3,5-dihydroxyundecanoic acid)