NP-MRD: Showing NP-Card for 3-methylheptadecane (NP0324027)

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Record Information

Version

2.0

Created at

2022-09-12 03:50:11 UTC

Updated at

2022-09-12 03:50:11 UTC

NP-MRD ID

NP0324027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methylheptadecane

Description

3-Methylheptadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methylheptadecane is considered to be a hydrocarbon. 3-methylheptadecane is found in Vanilla madagascariensis. 3-methylheptadecane was first documented in 2006 (PMID: 16776538). Based on a literature review very few articles have been published on 3-methylheptadecane.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    7.3993   -0.7509   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   -0.5274   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621    0.6460   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.7131   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.7117   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    0.8261   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.8150    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    0.9293    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.2207   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.1692    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -0.2156    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -0.1573    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561   -1.3253    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -1.3106    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -0.0691    0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2541   -0.0108   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732   -0.1109    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366   -0.2340    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    0.1320    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212   -1.0673    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.6581    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   -0.4123   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -1.4835   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    0.6425   -3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    1.5841   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.0852   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    1.6740   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.5506   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.2461   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.7065   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.0956   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.1277    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.6288    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    1.8984    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    0.9785    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -0.1522   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.1506    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.7027   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -1.1316   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    0.5699    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.1799    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.1571    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7942    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -2.2830    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -1.2991   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.3773    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -2.2119    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    0.8381    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    0.2016   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    0.8124   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.9472   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360   -0.9313   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5672    0.8308   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220   -1.2605    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848    0.5073    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8427   -0.0539    1.6134 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
 15 17  1  0
 17 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  0
 11 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  1
 16 49  1  0
 16 50  1  0
 16 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


  Mrv1652309122205502D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3

> <INCHI_KEY>
HPDKJRSKBCPMIY-UHFFFAOYSA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.502

> <EXACT_MASS>
254.297351224

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19240516543158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylheptadecane

> <JCHEM_LOGP>
8.308412304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methylheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  11.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.175  10.106   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
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

3-methylheptadecane

Traditional Name

3-methylheptadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3

InChI Key

HPDKJRSKBCPMIY-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 madagascariensis	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 (LMFA11000397 )

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	8.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	84.57 m³·mol⁻¹	ChemAxon
Polarizability	37.19 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

85124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Crich D, Xu H, Kenig F: Total synthesis and structural verification of some novel branched alkanes with quaternary carbons isolated from diverse geological sources. J Org Chem. 2006 Jun 23;71(13):5016-9. doi: 10.1021/jo0603983. [PubMed:16776538 ]
LOTUS database [Link]

Showing NP-Card for 3-methylheptadecane (NP0324027)

MOL for NP0324027 (3-methylheptadecane)

3D MOL for NP0324027 (3-methylheptadecane)

3D SDF for NP0324027 (3-methylheptadecane)

3D-SDF for NP0324027 (3-methylheptadecane)

PDB for NP0324027 (3-methylheptadecane)

3D PDB for NP0324027 (3-methylheptadecane)

SMILES for NP0324027 (3-methylheptadecane)

INCHI for NP0324027 (3-methylheptadecane)

Structure for NP0324027 (3-methylheptadecane)

3D Structure for NP0324027 (3-methylheptadecane)