Record Information
Version1.0
Created at2020-03-19 00:26:57 UTC
Updated at2020-11-18 16:34:57 UTC
CannabisDB IDCDB000250
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,6-Dimethyl-octadecane
Description3,6-dimethyl-octadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons have the general formula CnH2n+2. 3,6-dimethyl-octadecane is possibly neutral. 3,6-dimethyl-octadecane is a dimethylated derivative of octadecane. The name “octadecane” can be applied to any alkane hydrocarbon with the chemical formula C18H36, or to a mixture of them. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-heptadecane, with a straight-chain CH3(CH2)16CH3. Octadecane is considered to be a hydrocarbon lipid molecule. Octadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octadecane is a fuel/diesel tasting compound. Octadecane is the alkane with the lowest number of carbon atoms unambiguously considered to be solid at room temperature and it appears in the form of white cristals. 3,6-dimethyl-octadecane is one of many alkanes that are known in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H42
Average Molecular Weight282.56
Monoisotopic Molecular Weight282.3287
IUPAC Name(3S,6S)-3,6-dimethyloctadecane
Traditional Name(3S,6S)-3,6-dimethyloctadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC[C@H](C)CC[C@@H](C)CC
InChI Identifier
InChI=1S/C20H42/c1-5-7-8-9-10-11-12-13-14-15-16-20(4)18-17-19(3)6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1
InChI KeyFDWLWHCXNVXAOA-PMACEKPBSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.54ALOGPS
logP9.04ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity93.72 m³·mol⁻¹ChemAxon
Polarizability40.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]