NP-MRD: Showing NP-Card for 2,6-Dimethyl-hexadecane (NP0044950)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:40 UTC

Updated at

2022-03-10 22:17:09 UTC

NP-MRD ID

NP0044950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-Dimethyl-hexadecane

Description

2,6-Dimethyl-hexadecane 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-hexadecane is possibly neutral. 2,6-Dimethyl-hexadecane is a dimethylated derivative of hexadecane, also known as cetane. The name ‚Äö√Ñ√∫hexadecane‚Äö√Ñ√π can be applied to any alkane hydrocarbon with the chemical formula C16H34, or to a mixture of them. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-tetradecane, with a straight-chain CH3(CH2)14CH3. Hexadecane is considered to be a hydrocarbon lipid molecule. Hexadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexadecane is a fuel/ diesel tasting compound. Outside of the human body, hexadecane is found in black walnuts, among other natural sources. Hexadecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 2,6-Dimethyl-hexadecane is one of the alkanes identified in Cannabis sativa (PMID: 6991645 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    4.3210    2.9604   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.1530    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.9106    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.1962    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.1721   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -1.0552   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.5476   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -1.6005   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.7671   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -2.3402    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -1.6871   -0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9197   -2.7170   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.4000    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.7433    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    0.5939    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.7140    0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1507    1.6275    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319    3.0440    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.7625    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    4.0785   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    2.9269   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.8452    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    1.8261   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    1.2500    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    0.5605    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.0383    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.5777   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    0.5854    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.8502   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -1.3785   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.8005   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.0363   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.2334   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -1.1417   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.9124   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -3.3096   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.4870   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -3.2074    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -1.5544    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.7861   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.3022   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.8877   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -3.6632   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -0.8922    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.4360    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.6363    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -1.4747    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.9026    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725    0.5770   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    1.8288    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    1.3624    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.0191    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.6640    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    3.8378    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    3.1275   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    3.1628   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  1
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv1652303102219512D          

 18 17  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-15-18(4)16-13-14-17(2)3/h17-18H,5-16H2,1-4H3

> <INCHI_KEY>
MMHVNKBJGUZQKC-UHFFFAOYSA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.502

> <EXACT_MASS>
254.297351224

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
36.79489498937707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylhexadecane

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
8.150862735333334

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.51539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylhexadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-22         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.864   6.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₈

Average Mass

254.5020 Da

Monoisotopic Mass

254.29735 Da

IUPAC Name

2,6-dimethylhexadecane

Traditional Name

2,6-dimethylhexadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-15-18(4)16-13-14-17(2)3/h17-18H,5-16H2,1-4H3

InChI Key

MMHVNKBJGUZQKC-UHFFFAOYSA-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

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Not Available

Direct Parent

Saturated hydrocarbons

Alternative Parents

Not Available

Substituents

Saturated hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	9.07	ALOGPS
logP	8.15	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	84.52 m³·mol⁻¹	ChemAxon
Polarizability	36.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

90898300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2,6-Dimethyl-hexadecane (NP0044950)

MOL for NP0044950 (2,6-Dimethyl-hexadecane)

3D MOL for NP0044950 (2,6-Dimethyl-hexadecane)

3D SDF for NP0044950 (2,6-Dimethyl-hexadecane)

3D-SDF for NP0044950 (2,6-Dimethyl-hexadecane)

PDB for NP0044950 (2,6-Dimethyl-hexadecane)

3D PDB for NP0044950 (2,6-Dimethyl-hexadecane)

SMILES for NP0044950 (2,6-Dimethyl-hexadecane)

INCHI for NP0044950 (2,6-Dimethyl-hexadecane)

Structure for NP0044950 (2,6-Dimethyl-hexadecane)

3D Structure for NP0044950 (2,6-Dimethyl-hexadecane)