Showing Compound Card for 2,6-Dimethyl-tetradecane (CDB000246)

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Record Information
Version1.0
Created at2020-03-19 00:26:43 UTC
Updated at2020-11-18 16:34:57 UTC
CannabisDB IDCDB000246
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,6-Dimethyl-tetradecane
Description2,6-dimethyl-tetradecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,6-dimethyl-tetradecane is possibly neutral. 2,6-dimethyl-tetradecane is a dimethylated derivative of tetradecane. The name “tetradecane” can be applied to any alkane hydrocarbon with the chemical formula C14H30, or to a mixture of them. This chemical formula allows for the existence of 1858 constitutional isomers. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-tetradecane, with a straight-chain CH3(CH2)12CH3. Tetradecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 2,6-dimethyl-tetradecane is one of the alkanes identified in Cannabis sativa (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC16H34
Average Molecular Weight226.45
Monoisotopic Molecular Weight226.2661
IUPAC Name(6R)-2,6-dimethyltetradecane
Traditional Name(6R)-2,6-dimethyltetradecane
CAS Registry NumberNot Available
SMILES
CCCCCCCC[C@@H](C)CCCC(C)C
InChI Identifier
InChI=1S/C16H34/c1-5-6-7-8-9-10-13-16(4)14-11-12-15(2)3/h15-16H,5-14H2,1-4H3/t16-/m1/s1
InChI KeyCHTMNBGVYWZUQQ-MRXNPFEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassNot Available
Direct ParentSaturated hydrocarbons
Alternative ParentsNot Available
Substituents
  • Saturated hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP8.45ALOGPS
logP7.26ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity75.31 m³·mol⁻¹ChemAxon
Polarizability32.51 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 Compound102188589
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 ]