ChemFOnt: Showing chemical card for 3-(2-Hydroxyphenyl)-2-propenal (CFc000335579)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:13 UTC

Chemfont ID

CFc000335579

Molecule Identification

Common Name

3-(2-Hydroxyphenyl)-2-propenal

Definition

(e)-3-(2-hydroxyphenyl)-2-propenal is a member of the class of compounds known as cinnamaldehydes. Cinnamaldehydes are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal (e)-3-(2-hydroxyphenyl)-2-propenal is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (e)-3-(2-hydroxyphenyl)-2-propenal can be found in herbs and spices, which makes (e)-3-(2-hydroxyphenyl)-2-propenal a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₈O₂

Average Molecular Weight

148.1586

Monoisotopic Molecular Weight

148.0524295

IUPAC Name

(2E)-3-(2-hydroxyphenyl)prop-2-enal

Traditional Name

(2E)-3-(2-hydroxyphenyl)prop-2-enal

CAS Registry Number

3541-42-2

SMILES

OC1=CC=CC=C1\C=C\C=O

InChI Identifier

InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+

InChI Key

BSDNZCQPDVTDET-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0031725)
Extracellular (HMDB: HMDB0031725)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031725)

Source

Endogenous

Endogenous (HMDB: HMDB0031725)

Plant

Plant (HMDB: HMDB0031725)

Exogenous

Food

Food (HMDB: HMDB0031725)

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.14 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.67	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.12 m³·mol⁻¹	ChemAxon
Polarizability	15.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031725

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011996

KNApSAcK ID

Not Available

Chemspider ID

4476786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-Hydroxyphenyl)-2-propenal (CFc000335579)

MOL for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

3D MOL for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

3D SDF for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

3D-SDF for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

PDB for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

3D PDB for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

SMILES for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

INCHI for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

Structure for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)

3D Structure for CFc000335579 (3-(2-Hydroxyphenyl)-2-propenal)