ChemFOnt: Showing chemical card for 2,3-Diethyl-6-hexoxycarbonylbenzoic acid (CFc000237466)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:50 UTC

Chemfont ID

CFc000237466

Molecule Identification

Common Name

2,3-Diethyl-6-hexoxycarbonylbenzoic acid

Definition

2,3-diethyl-6-[(hexyloxy)carbonyl]benzoic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 2,3-diethyl-6-[(hexyloxy)carbonyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Diethyl-6-[(hexyloxy)carbonyl]benzoate	Generator
2,3-Diethyl-6-hexoxycarbonylbenzoate	Generator

Chemical Formula

C₁₈H₂₆O₄

Average Molecular Weight

306.402

Monoisotopic Molecular Weight

306.183109317

IUPAC Name

2,3-diethyl-6-[(hexyloxy)carbonyl]benzoic acid

Traditional Name

2,3-diethyl-6-[(hexyloxy)carbonyl]benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCOC(=O)C1=C(C(O)=O)C(CC)=C(CC)C=C1

InChI Identifier

InChI=1S/C18H26O4/c1-4-7-8-9-12-22-18(21)15-11-10-13(5-2)14(6-3)16(15)17(19)20/h10-11H,4-9,12H2,1-3H3,(H,19,20)

InChI Key

WAXSZZDPRQQTLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoic acid
Benzoyl
Carboxylic acid ester
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	0.0042 g/L	ALOGPS
logP	4.54	ALOGPS
logP	5.76	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.7 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257942

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16160134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19091269

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Diethyl-6-hexoxycarbonylbenzoic acid (CFc000237466)

MOL for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

3D MOL for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

3D SDF for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

3D-SDF for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

PDB for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

3D PDB for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

SMILES for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

INCHI for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

Structure for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)

3D Structure for CFc000237466 (2,3-Diethyl-6-hexoxycarbonylbenzoic acid)