ChemFOnt: Showing chemical card for 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid (CFc000225113)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:12 UTC

Chemfont ID

CFc000225113

Molecule Identification

Common Name

3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid

Definition

3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid, also known as beta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acid or fenozan, monolithium salt, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review a small amount of articles have been published on 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionate	Generator
4-Hydroxy-3,5-di-tert-butylphenylpropionic acid	HMDB
beta-(4-Hydroxy-3,5-di-tert-butyl)phenylpropionic acid	HMDB
beta-(4-Hydroxy-3,5-di-tert-butyl)phenylpropionic acid, potassium salt	HMDB
beta-(4-Hydroxy-3,5-di-tert-butylphenyl)propionic acid	HMDB
beta-(4-Hydroxy-3,5-di-tertbutylphenyl) propionic acid	HMDB
Fenozan	HMDB
Fenozan, monolithium salt	HMDB
Fenozan, monopotassium salt	HMDB
Fenozan, monosodium salt	HMDB
Fenozan, nickel (2+) salt (2:1)	HMDB
Fenozan-K	HMDB
Phenozan	HMDB
Potassium fenozan	HMDB
Potassium phenosan	HMDB

Chemical Formula

C₁₇H₂₆O₃

Average Molecular Weight

278.392

Monoisotopic Molecular Weight

278.188194697

IUPAC Name

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid

Traditional Name

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(CCC(O)=O)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

InChI Key

WPMYUUITDBHVQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylpropane
Phenol
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

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	0.016 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.84	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-5.1	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	81.28 m³·mol⁻¹	ChemAxon
Polarizability	32.5 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

HMDB0245577

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00016759

Chemspider ID

79743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid (CFc000225113)

MOL for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

3D MOL for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

3D SDF for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

3D-SDF for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

PDB for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

3D PDB for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

SMILES for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

INCHI for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

Structure for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)

3D Structure for CFc000225113 (3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid)