ChemFOnt: Showing chemical card for 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester (CFc000042350)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:49 UTC

Chemfont ID

CFc000042350

Molecule Identification

Common Name

3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester

Definition

3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoate ethyl ester	Generator

Chemical Formula

C₁₆H₂₄O₃

Average Molecular Weight

264.36

Monoisotopic Molecular Weight

264.172544634

IUPAC Name

methyl 3,5-di-tert-butyl-4-hydroxybenzoate

Traditional Name

methyl 3,5-di-tert-butyl-4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3

InChI Key

UPVYFJALDJUSOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Phenylpropane
Benzoyl
Phenol
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Saliva (HMDB: HMDB0061935)

Source

Exogenous

Exogenous (HMDB: HMDB0061935)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.4 m³·mol⁻¹	ChemAxon
Polarizability	30.68 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

HMDB0061935

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

75639

PDB ID

Not Available

ChEBI ID

88829

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester (CFc000042350)

MOL for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

3D MOL for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

3D SDF for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

3D-SDF for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

PDB for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

3D PDB for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

SMILES for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

INCHI for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

Structure for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)

3D Structure for CFc000042350 (3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester)