ChemFOnt: Showing chemical card for 3-(2-Ethyl-5-hydroxyhexyl)phthalic acid (CFc000234927)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:12 UTC

Chemfont ID

CFc000234927

Molecule Identification

Common Name

3-(2-Ethyl-5-hydroxyhexyl)phthalic acid

Definition

3-(2-ethyl-5-hydroxyhexyl)benzene-1,2-dicarboxylic acid belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3-(2-ethyl-5-hydroxyhexyl)benzene-1,2-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Ethyl-5-hydroxyhexyl)benzene-1,2-dicarboxylate	Generator
3-(2-Ethyl-5-hydroxyhexyl)phthalate	Generator

Chemical Formula

C₁₆H₂₂O₅

Average Molecular Weight

294.347

Monoisotopic Molecular Weight

294.146723808

IUPAC Name

3-(2-ethyl-5-hydroxyhexyl)benzene-1,2-dicarboxylic acid

Traditional Name

3-(2-ethyl-5-hydroxyhexyl)benzene-1,2-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)O)CC1=CC=CC(C(O)=O)=C1C(O)=O

InChI Identifier

InChI=1S/C16H22O5/c1-3-11(8-7-10(2)17)9-12-5-4-6-13(15(18)19)14(12)16(20)21/h4-6,10-11,17H,3,7-9H2,1-2H3,(H,18,19)(H,20,21)

InChI Key

WYEIBSKXIKMHAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.18 g/L	ALOGPS
logP	2.27	ALOGPS
logP	3.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.51 m³·mol⁻¹	ChemAxon
Polarizability	31.55 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

HMDB0255402

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

54455912

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-Ethyl-5-hydroxyhexyl)phthalic acid (CFc000234927)

MOL for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

3D MOL for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

3D SDF for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

3D-SDF for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

PDB for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

3D PDB for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

SMILES for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

INCHI for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

Structure for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)

3D Structure for CFc000234927 (3-(2-Ethyl-5-hydroxyhexyl)phthalic acid)