ChemFOnt: Showing chemical card for 4-(1-Propenyl)phenol (CFc000335572)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:12 UTC

Chemfont ID

CFc000335572

Molecule Identification

Common Name

4-(1-Propenyl)phenol

Definition

(z)-4-(1-propenyl)phenol is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety (z)-4-(1-propenyl)phenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, (z)-4-(1-propenyl)phenol is primarily located in the membrane (predicted from logP).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-biflavone	HMDB
4'-Monomethylamentoflavone	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Weight

134.1751

Monoisotopic Molecular Weight

134.073164942

IUPAC Name

4-[(1Z)-prop-1-en-1-yl]phenol

Traditional Name

4-[(1Z)-prop-1-en-1-yl]phenol

CAS Registry Number

539-12-8

SMILES

C\C=C/C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2-

InChI Key

UMFCIIBZHQXRCJ-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0030839)

Food

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.4 m³·mol⁻¹	ChemAxon
Polarizability	15.15 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

HMDB0030839

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002795

KNApSAcK ID

Not Available

Chemspider ID

16738740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5791138

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(1-Propenyl)phenol (CFc000335572)

MOL for CFc000335572 (4-(1-Propenyl)phenol)

3D MOL for CFc000335572 (4-(1-Propenyl)phenol)

3D SDF for CFc000335572 (4-(1-Propenyl)phenol)

3D-SDF for CFc000335572 (4-(1-Propenyl)phenol)

PDB for CFc000335572 (4-(1-Propenyl)phenol)

3D PDB for CFc000335572 (4-(1-Propenyl)phenol)

SMILES for CFc000335572 (4-(1-Propenyl)phenol)

INCHI for CFc000335572 (4-(1-Propenyl)phenol)

Structure for CFc000335572 (4-(1-Propenyl)phenol)

3D Structure for CFc000335572 (4-(1-Propenyl)phenol)