NP-MRD: Showing NP-Card for 3-methylnonadecane (NP0282864)

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Record Information

Version

2.0

Created at

2022-09-09 09:52:02 UTC

Updated at

2022-09-09 09:52:02 UTC

NP-MRD ID

NP0282864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylnonadecane

Description

3-Methylnonadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methylnonadecane is considered to be a hydrocarbon. 3-methylnonadecane is found in Vanilla planifolia. Based on a literature review very few articles have been published on 3-methylnonadecane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
    9.3146   -1.1782    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297   -1.2935    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.6729    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -0.7710    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.1400   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -0.1862   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.4578   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.4909   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.1388   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.6063   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    1.3971    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.2804   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.0578    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.5828    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    0.1465    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.0237    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.4304    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9515   -1.9258    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -1.5279   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9439   -0.6263    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.1163    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -1.7266    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375   -1.6489    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -0.8181    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.3774    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    0.3865   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -1.2219   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -0.2059    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.8257    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    0.9300   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -0.6440   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.1803   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.4821   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    1.5197   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.0902   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.8882   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.5951   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.2517   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.0686   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7368    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.4589   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.0360    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.4692    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.2280   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    1.7621   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    3.1046    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    2.1161   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    2.1968    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.7398    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.0967    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.5237    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    0.2450   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    0.7131    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -2.0782    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -2.2449    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.8247    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296   -1.1727    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -2.5591   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -1.1757   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7545   -0.0506    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -1.2511    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2122    0.1008   -0.5890 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  6
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
M  END

  Mrv1652309092211522D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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
 12 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h20H,4-19H2,1-3H3

> <INCHI_KEY>
NYRRMADCQLTNBX-UHFFFAOYSA-N

> <FORMULA>
C20H42

> <MOLECULAR_WEIGHT>
282.556

> <EXACT_MASS>
282.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5033900156568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylnonadecane

> <JCHEM_LOGP>
9.197549634000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.76979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methylnonadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  12.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153  11.439   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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₂

Average Mass

282.5560 Da

Monoisotopic Mass

282.32865 Da

IUPAC Name

3-methylnonadecane

Traditional Name

3-methylnonadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C20H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h20H,4-19H2,1-3H3

InChI Key

NYRRMADCQLTNBX-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Vanilla planifolia Jacks.	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000400 )

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	9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	93.77 m³·mol⁻¹	ChemAxon
Polarizability	41.5 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

85125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methylnonadecane (NP0282864)

MOL for NP0282864 (3-methylnonadecane)

3D MOL for NP0282864 (3-methylnonadecane)

3D SDF for NP0282864 (3-methylnonadecane)

3D-SDF for NP0282864 (3-methylnonadecane)

PDB for NP0282864 (3-methylnonadecane)

3D PDB for NP0282864 (3-methylnonadecane)

SMILES for NP0282864 (3-methylnonadecane)

INCHI for NP0282864 (3-methylnonadecane)

Structure for NP0282864 (3-methylnonadecane)

3D Structure for NP0282864 (3-methylnonadecane)