Showing Compound Card for Eicosadiene (CDB005833)

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Record Information
Version1.0
Created at2020-04-27 17:01:07 UTC
Updated at2021-01-04 18:49:23 UTC
CannabisDB IDCDB005833
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEicosadiene
Description1,3-Eicosadiene or 1,3-Icosadiene also known as Eicosa-1,3-diene or Icosa-1,3-diene is a 20 carbon linear aliphatic molecule that belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 1,3-Eicosadiene is one of several structural isomers of eicosadiene which differ in the positions of two double bonds. 1,3-Eicosadiene is a hydrophobic, neutral compound that is insoluble in water. 1,3-Eicosadiene is formed during the combustion of cannabis and can be found in cannabis smoke. ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H38
Average Molecular Weight278.52
Monoisotopic Molecular Weight278.2974
IUPAC Name(3E)-icosa-1,3-diene
Traditional Name(3E)-icosa-1,3-diene
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC\C=C\C=C
InChI Identifier
InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7H,1,4,6,8-20H2,2H3/b7-5+
InChI KeyICNCZDBBEZBDRO-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP9.13ALOGPS
logP8.69ChemAxon
logS-7.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity94.98 m³·mol⁻¹ChemAxon
Polarizability40.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11636340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15099203
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available