Identification

PhytoHub ID
PHUB000592
Name
Coumaric acid ethyl ester (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
192.214
Monoisotopic Mass
192.078644246
Chemical Formula
C11H12O3
IUPAC Name
ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI Key
ZOQCEVXVQCPESC-VMPITWQZSA-N
InChI Identifier
InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
SMILES
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCC
Structure

Calculated Properties

Solubility (ALOGPS)
1.08e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
3.07
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
46.53
Refractivity
54.55850000000001
Polarizability
20.692043566543493
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.954730954072977
pKa (strongest acidic)
9.398663017677137
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Coumaric acid esters
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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