Metabolite Cinnamaldehyde

Name
Cinnamaldehyde
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 132.1592
Monoisotopic: 132.057514878
Chemical Formula
C9H8O
InChI Key
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
IUPAC Name
(2E)-3-phenylprop-2-enal
SMILES
O=C\C=C\C1=CC=CC=C1
Reactions
Human Metabolome Database
HMDB0003441
KEGG Compound
C00903
ChemSpider
553117
BindingDB
50203065
ChEBI
16731
ChEMBL
CHEMBL293492
ZINC
ZINC000001532777
PDBe Ligand
9Y6
Wikipedia
Cinnamaldehyde
Predicted Properties
PropertyValueSource
Water Solubility0.409 mg/mLALOGPS
logP2ALOGPS
logP1.98ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.13 m3·mol-1ChemAxon
Polarizability14.48 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon