ChemFOnt: Showing chemical card for 4-ethoxybenzoic acid (CFc000149089)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:38 UTC

Chemfont ID

CFc000149089

Molecule Identification

Common Name

4-ethoxybenzoic acid

Definition

4-ethoxybenzoic 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. 4-ethoxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethoxybenzoate	Generator
4-Ethoxy-benzoic acid	ChEMBL
4-Ethoxy-benzoate	Generator

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.176

Monoisotopic Molecular Weight

166.062994182

IUPAC Name

4-ethoxybenzoic acid

Traditional Name

P-ethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

CCOC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChI Key

SHSGDXCJYVZFTP-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
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.53 m³·mol⁻¹	ChemAxon
Polarizability	17.18 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

HMDB0168681

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethoxybenzoic acid (CFc000149089)

MOL for CFc000149089 (4-ethoxybenzoic acid)

3D MOL for CFc000149089 (4-ethoxybenzoic acid)

3D SDF for CFc000149089 (4-ethoxybenzoic acid)

3D-SDF for CFc000149089 (4-ethoxybenzoic acid)

PDB for CFc000149089 (4-ethoxybenzoic acid)

3D PDB for CFc000149089 (4-ethoxybenzoic acid)

SMILES for CFc000149089 (4-ethoxybenzoic acid)

INCHI for CFc000149089 (4-ethoxybenzoic acid)

Structure for CFc000149089 (4-ethoxybenzoic acid)

3D Structure for CFc000149089 (4-ethoxybenzoic acid)