Showing Compound Card for Eicosatetraene (CDB005841)

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Record Information
Version1.0
Created at2020-04-27 17:01:54 UTC
Updated at2021-01-04 18:49:24 UTC
CannabisDB IDCDB005841
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEicosatetraene
Description1,3,5,7-Eicosatetraene also known as Eicosatetraene is a 20-carbon alkene. It is an isomer of eicosatetraene in which four double bonds are positioned between C-1 and C-2, C-3 and C-4, C-5 and C-6, and C-7 and C-8 on the chain. 1,3,5,7-Eicosatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. 1,3,5,7-Eicosatetraene is one of several structural isomers of eicosatetraene which differ in the position of double bonds. 1,3,5,7-Eicosatetraene can also exist with up to 16 different cis/trans isomeric variations. Eicosatetraenes are found in cannabis smoke. 1,3,5,7-Eicosatetraene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC20H34
Average Molecular Weight274.49
Monoisotopic Molecular Weight274.2661
IUPAC Name(3E,5E,7E)-icosa-1,3,5,7-tetraene
Traditional Name(3E,5E,7E)-icosa-1,3,5,7-tetraene
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC\C=C\C=C\C=C\C=C
InChI Identifier
InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15H,1,4,6,8,10,12,14,16-20H2,2H3/b7-5+,11-9+,15-13+
InChI KeyBBDACKZACAAGBL-LIDDAOQYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatetraenes
Alternative Parents
Substituents
  • Alkatetraene
  • 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
logP7.95ALOGPS
logP7.97ChemAxon
logS-7.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity97.22 m³·mol⁻¹ChemAxon
Polarizability38.93 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 ID14796922
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20164245
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available