Showing Compound Card for 3,6-Dimethyl-tridecane (CDB000245)

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Record Information
Version1.0
Created at2020-03-19 00:26:41 UTC
Updated at2020-11-18 16:34:57 UTC
CannabisDB IDCDB000245
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,6-Dimethyl-tridecane
Description3,6-dimethyl-tridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,6-dimethyl-tridecane is possibly neutral. 3,6-dimethyl-tridecane is a dimethylated derivative of tridecane. The name “tridecane” can be applied to any alkane hydrocarbon with the chemical formula C13H28, or to a mixture of them. This chemical formula allows for the existence of 802 constitutional isomers. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-tridecane, with a straight-chain CH3(CH2)11CH3. Tridecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 3,6-dimethyl-tridecane is one of the abundant alkanes identified in Cannabis sativa (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H32
Average Molecular Weight212.42
Monoisotopic Molecular Weight212.2504
IUPAC Name(3S,6S)-3,6-dimethyltridecane
Traditional Name(3S,6S)-3,6-dimethyltridecane
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@H](C)CC[C@@H](C)CC
InChI Identifier
InChI=1S/C15H32/c1-5-7-8-9-10-11-15(4)13-12-14(3)6-2/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1
InChI KeyCZZOBJTWKAKCID-GJZGRUSLSA-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
logP8.09ALOGPS
logP6.82ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity70.71 m³·mol⁻¹ChemAxon
Polarizability30.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ]