ChemFOnt: Showing chemical card for 4-Hydroxy-5-phenylpentanoic acid (CFc000042467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:00 UTC

Chemfont ID

CFc000042467

Molecule Identification

Common Name

4-Hydroxy-5-phenylpentanoic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-phenylpentanoate	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.23

Monoisotopic Molecular Weight

194.094294311

IUPAC Name

4-hydroxy-5-phenylpentanoic acid

Traditional Name

4-hydroxy-5-phenylpentanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(O)=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H14O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

InChI Key

OTIPOAGPXXBSSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062055)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.08 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.56	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-2.7	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	5	ChemAxon
Refractivity	52.84 m³·mol⁻¹	ChemAxon
Polarizability	20.82 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

HMDB0062055

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

9877798

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-5-phenylpentanoic acid (CFc000042467)

MOL for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

3D MOL for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

3D SDF for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

3D-SDF for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

PDB for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

3D PDB for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

SMILES for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

INCHI for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

Structure for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)

3D Structure for CFc000042467 (4-Hydroxy-5-phenylpentanoic acid)