precursor

Showing entry for p-Methoxycinnamaldehyde

Identification

PhytoHub ID
PHUB001704
Name
p-Methoxycinnamaldehyde
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
(2E)-3-(4-methoxyphenyl)prop-2-enal
InChI Key
AXCXHFKZHDEKTP-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
SMILES
COC1=CC=C(\C=C\C=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.78e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
2.06
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
48.597699999999996
Polarizability
17.550440394104047
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.214982657476348
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamaldehydes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Cinnamaldehydes
Alternative Parent Names
["Aldehydes", "Alkyl aryl ethers", "Anisoles", "Enals", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["cinnamaldehydes"]
Substituent Names
["Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Cinnamaldehyde", "Enal", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "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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