Np mrd loader

Record Information
Version1.0
Created at2022-03-10 18:51:42 UTC
Updated at2022-03-10 22:17:26 UTC
NP-MRD IDNP0044951
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-Dimethyl-heptadecane
Description3,6-Dimethyl-heptadecane 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-heptadecane is possibly neutral. 3,6-Dimethyl-heptadecane is a dimethylated derivative of heptadecane. The name “heptadecane” can be applied to any alkane hydrocarbon with the chemical formula C17H36, or to a mixture of them. This chemical formula allows for the theoretical existence of 24894 constitutional isomers. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-heptadecane, with a straight-chain CH3(CH2)15CH3. Heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptadecane is a fuel/diesel tasting compound. Outside of the human body, heptadecane is found in black walnuts, among other natural sources. Heptadecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 3,6-Dimethyl-heptadecane is one of many alkanes that are known in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H40
Average Mass268.5290 Da
Monoisotopic Mass268.31300 Da
IUPAC Name(3S,6S)-3,6-dimethylheptadecane
Traditional Name(3S,6S)-3,6-dimethylheptadecane
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCCCCCC
InChI Identifier
InChI=1S/C19H40/c1-5-7-8-9-10-11-12-13-14-15-19(4)17-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19-/m0/s1
InChI KeyBWZKZWFGUKHRDZ-OALUTQOASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaNULL
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP9.29ALOGPS
logP8.6ChemAxon
logS-7.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity89.12 m³·mol⁻¹ChemAxon
Polarizability38.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Good Scents 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 ]