ChemFOnt: Showing chemical card for Octyl 4-methoxycinnamic acid (CFc000042276)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:42 UTC

Chemfont ID

CFc000042276

Molecule Identification

Common Name

Octyl 4-methoxycinnamic acid

Definition

Octyl 4-methoxycinnamic acid belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octyl methoxycinnamate	Kegg
Parsol	Kegg
Octyl methoxycinnamic acid	Generator
Octyl 4-methoxycinnamate	Generator
OCTINOXic acid	HMDB
Heliopan new	HMDB
OMC cinnamate	HMDB
Parsol MCX	HMDB
Octylmethoxycinnamate	HMDB
2-Ethylhexyl-4-methoxycinnamate	HMDB
2-Ethylhexyl-p-methoxycinnamate	HMDB
Escalol 557	HMDB
Octyl-methoxycinnamate	HMDB

Chemical Formula

C₁₈H₂₆O₃

Average Molecular Weight

290.3972

Monoisotopic Molecular Weight

290.188194698

IUPAC Name

2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

parsol

CAS Registry Number

5466-77-3

SMILES

[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+

InChI Key

YBGZDTIWKVFICR-JLHYYAGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen 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 (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061861)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00045 g/L	ALOGPS
logP	5.62	ALOGPS
logP	5.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.44 m³·mol⁻¹	ChemAxon
Polarizability	34.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061861

DrugBank ID

DB09496

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

5355130

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octyl 4-methoxycinnamic acid (CFc000042276)

MOL for CFc000042276 (Octyl 4-methoxycinnamic acid)

3D MOL for CFc000042276 (Octyl 4-methoxycinnamic acid)

3D SDF for CFc000042276 (Octyl 4-methoxycinnamic acid)

3D-SDF for CFc000042276 (Octyl 4-methoxycinnamic acid)

PDB for CFc000042276 (Octyl 4-methoxycinnamic acid)

3D PDB for CFc000042276 (Octyl 4-methoxycinnamic acid)

SMILES for CFc000042276 (Octyl 4-methoxycinnamic acid)

INCHI for CFc000042276 (Octyl 4-methoxycinnamic acid)

Structure for CFc000042276 (Octyl 4-methoxycinnamic acid)

3D Structure for CFc000042276 (Octyl 4-methoxycinnamic acid)