ChemFOnt: Showing chemical card for 3-(4-hydroxyphenyl)prop-2-ynoic acid (CFc000163968)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:15 UTC

Chemfont ID

CFc000163968

Molecule Identification

Common Name

3-(4-hydroxyphenyl)prop-2-ynoic acid

Definition

78589-65-8 belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 78589-65-8.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxyphenyl)propynoate	Generator
3-(4-Hydroxyphenyl)prop-2-ynoate	Generator

Chemical Formula

C₉H₆O₃

Average Molecular Weight

162.144

Monoisotopic Molecular Weight

162.031694053

IUPAC Name

3-(4-hydroxyphenyl)prop-2-ynoic acid

Traditional Name

3-(4-hydroxyphenyl)prop-2-ynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C#CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H6O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,(H,11,12)

InChI Key

MRULQDAIEXRSFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.41 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.85	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.43 m³·mol⁻¹	ChemAxon
Polarizability	15.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183678

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8901003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10725670

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-hydroxyphenyl)prop-2-ynoic acid (CFc000163968)

MOL for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

3D MOL for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

3D SDF for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

3D-SDF for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

PDB for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

3D PDB for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

SMILES for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

INCHI for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

Structure for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)

3D Structure for CFc000163968 (3-(4-hydroxyphenyl)prop-2-ynoic acid)