Np mrd loader

Record Information
Version2.0
Created at2024-09-11 14:49:22 UTC
Updated at2024-09-11 14:49:22 UTC
NP-MRD IDNP0338304
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl cinnamate
DescriptionAllyl cinnamate, also known as fema 2022, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Allyl cinnamate is an extremely weak basic (essentially neutral) compound (based on its pKa). Allyl cinnamate is a balsam, fruity, and peach tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
Allyl cinnamic acidGenerator
Allyl (2E)-3-phenyl-2-propenoateHMDB
Allyl 3-phenylacrylateHMDB
Allylester kyseliny skoricoveHMDB
Cinnamic acid, allyl esterHMDB
FEMA 2022HMDB
Propenyl cinnamateHMDB
Vinyl carbinyl cinnamateHMDB
Prop-2-en-1-yl (2Z)-3-phenylprop-2-enoic acidGenerator
Chemical FormulaC12H12O2
Average Mass188.2225 Da
Monoisotopic Mass188.08373 Da
IUPAC Nameprop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
Traditional Nameprop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
CAS Registry NumberNot Available
SMILES
C=CCOC(=O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8-
InChI KeyKCMITHMNVLRGJU-HJWRWDBZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic acid esters
Alternative Parents
Substituents
  • Cinnamic acid ester
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.19ALOGPS
logP3.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.99 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041219
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021118
KNApSAcK IDNot Available
Chemspider ID21427301
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24884162
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available