ChemFOnt: Showing chemical card for 4-Ethyl-3-hexylphthalic acid (CFc000237107)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:11 UTC

Chemfont ID

CFc000237107

Molecule Identification

Common Name

4-Ethyl-3-hexylphthalic acid

Definition

4-ethyl-3-hexylbenzene-1,2-dicarboxylic acid belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on 4-ethyl-3-hexylbenzene-1,2-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethyl-3-hexylbenzene-1,2-dicarboxylate	Generator
4-Ethyl-3-hexylphthalate	Generator

Chemical Formula

C₁₆H₂₂O₄

Average Molecular Weight

278.348

Monoisotopic Molecular Weight

278.151809188

IUPAC Name

4-ethyl-3-hexylbenzene-1,2-dicarboxylic acid

Traditional Name

4-ethyl-3-hexylbenzene-1,2-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(CC)C=CC(C(O)=O)=C1C(O)=O

InChI Identifier

InChI=1S/C16H22O4/c1-3-5-6-7-8-12-11(4-2)9-10-13(15(17)18)14(12)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)

InChI Key

VAIMAWJOJSIQMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.019 g/L	ALOGPS
logP	3.5	ALOGPS
logP	4.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.26 m³·mol⁻¹	ChemAxon
Polarizability	31.19 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

HMDB0257583

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22186510

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Ethyl-3-hexylphthalic acid (CFc000237107)

MOL for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

3D MOL for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

3D SDF for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

3D-SDF for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

PDB for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

3D PDB for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

SMILES for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

INCHI for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

Structure for CFc000237107 (4-Ethyl-3-hexylphthalic acid)

3D Structure for CFc000237107 (4-Ethyl-3-hexylphthalic acid)