NP-MRD: Showing NP-Card for 3,6-Dimethyl-tridecane (NP0044948)

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Record Information

Version

1.0

Created at

2022-03-10 18:51:38 UTC

Updated at

2022-03-10 22:17:26 UTC

NP-MRD ID

NP0044948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-Dimethyl-tridecane

Description

3,6-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 ‚Äö√Ñ√∫tridecane‚Äö√Ñ√π 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

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    5.5544    1.3011   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.0262   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -0.6040    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -0.9470    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.1979    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.4057    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.6350   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -0.0217   -0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7446   -1.1418   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    0.9385   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.2550   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -0.3329    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7393    0.7810    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -0.9889    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.0094   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    1.2971   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    1.8491    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    1.9440   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -0.7204   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.0145    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -1.4870    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.1553    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.5156    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -1.7275   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.6446   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    1.0148    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.2552   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.8229    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.2066   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    1.3711    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.3857    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.1760   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.0363   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.0950   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.3428   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    1.8144   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -0.5611   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.0132   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -1.1146    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    1.6717    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    1.1124    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    0.4943    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.5015    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -1.7790   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    0.9080    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -0.5254   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820    0.2186   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
  9 34  1  0
  7 29  1  0
  7 30  1  0
  6 27  1  0
  6 28  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
  3 21  1  0
  3 22  1  0
  2 19  1  0
  2 20  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END


  Mrv1652306242018322D          

 17 16  0  0  1  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4322    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  1  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  1  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCC

> <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_KEY>
CZZOBJTWKAKCID-GJZGRUSLSA-N

> <FORMULA>
C15H32

> <MOLECULAR_WEIGHT>
212.421

> <EXACT_MASS>
212.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.337197527591066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S)-3,6-dimethyltridecane

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
6.817156740333333

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.71239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3,6-dimethyltridecane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-20         0                                  
HETATM    1  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.741   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.073   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.072   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.407   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072   4.001   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       6.407   5.541   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.262   3.231   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    1    7                                                       
CONECT    6    2   14                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14    3    6   12   16                                             
CONECT   15    4   11   13   17                                             
CONECT   16   14                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₃₂

Average Mass

212.4210 Da

Monoisotopic Mass

212.25040 Da

IUPAC Name

(3S,6S)-3,6-dimethyltridecane

Traditional Name

(3S,6S)-3,6-dimethyltridecane

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCC

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 Key

CZZOBJTWKAKCID-GJZGRUSLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	NULL	Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.09	ALOGPS
logP	6.82	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	70.71 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for 3,6-Dimethyl-tridecane (NP0044948)

MOL for NP0044948 (3,6-Dimethyl-tridecane)

3D MOL for NP0044948 (3,6-Dimethyl-tridecane)

3D SDF for NP0044948 (3,6-Dimethyl-tridecane)

3D-SDF for NP0044948 (3,6-Dimethyl-tridecane)

PDB for NP0044948 (3,6-Dimethyl-tridecane)

3D PDB for NP0044948 (3,6-Dimethyl-tridecane)

SMILES for NP0044948 (3,6-Dimethyl-tridecane)

INCHI for NP0044948 (3,6-Dimethyl-tridecane)

Structure for NP0044948 (3,6-Dimethyl-tridecane)

3D Structure for NP0044948 (3,6-Dimethyl-tridecane)