ChemFOnt: Showing chemical card for p-HPEA-AC (CFc000332886)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:27 UTC

Chemfont ID

CFc000332886

Molecule Identification

Common Name

p-HPEA-AC

Definition

P-hpea-ac belongs to tyrosols and derivatives class of compounds. Those are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. P-hpea-ac is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). P-hpea-ac can be found in olive, which makes P-hpea-ac a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

IUPAC Name

2-(4-hydroxyphenyl)ethyl acetate

Traditional Name

2-(4-hydroxyphenyl)ethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3

InChI Key

LDLOCPJLLDCCGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Exogenous (FooDB: )

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	2.52	ALOGPS
logP	1.63	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	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	48.76 m³·mol⁻¹	ChemAxon
Polarizability	19.14 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

HMDB0168432

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000345

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

637753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for p-HPEA-AC (CFc000332886)

MOL for CFc000332886 (p-HPEA-AC)

3D MOL for CFc000332886 (p-HPEA-AC)

3D SDF for CFc000332886 (p-HPEA-AC)

3D-SDF for CFc000332886 (p-HPEA-AC)

PDB for CFc000332886 (p-HPEA-AC)

3D PDB for CFc000332886 (p-HPEA-AC)

SMILES for CFc000332886 (p-HPEA-AC)

INCHI for CFc000332886 (p-HPEA-AC)

Structure for CFc000332886 (p-HPEA-AC)

3D Structure for CFc000332886 (p-HPEA-AC)