Np mrd loader

Showing NP-Card for 6-Methylheptadecane (NP0336579)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:56:50 UTC
Updated at2024-09-11 06:56:50 UTC
NP-MRD IDNP0336579
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Methylheptadecane
Description Based on a literature review very few articles have been published on 6-Methylheptadecane.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336579 (6-Methylheptadecane)


  Mrv2104 05262309292D          

 18 17  0  0  0  0            999 V2000
   -5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6191    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
  6 18  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
M  END
Download

3D MOL for NP0336579 (6-Methylheptadecane)

Download
3D SDF for NP0336579 (6-Methylheptadecane)

  Mrv2104 05262309292D          

 18 17  0  0  0  0            999 V2000
   -5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6191    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
  6 18  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
M  END
> <DATABASE_ID>
NP0336579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(C)CCCCC

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

> <INCHI_KEY>
RLXHXVUABXKBOE-UHFFFAOYNA-N

> <FORMULA>
C18H38

> <MOLECULAR_WEIGHT>
254.502

> <EXACT_MASS>
254.297351224

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.066547042068215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-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>
6-methylheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336579 (6-Methylheptadecane)
Download
PDB for NP0336579 (6-Methylheptadecane)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.676  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.341  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.007  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.672  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.338  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.669  -1.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.003  -0.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.338  -1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672  -0.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.341  -0.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.676  -1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.003   1.156   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   18                                                  
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                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

Download
3D PDB for NP0336579 (6-Methylheptadecane)
Download
SMILES for NP0336579 (6-Methylheptadecane)
CCCCCCCCCCCC(C)CCCCC
Download
INCHI for NP0336579 (6-Methylheptadecane)
InChI=1/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H38
Average Mass254.5020 Da
Monoisotopic Mass254.29735 Da
IUPAC Name6-methylheptadecane
Traditional Name6-methylheptadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(C)CCCCC
InChI Identifier
InChI=1/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3
InChI KeyRLXHXVUABXKBOE-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP8.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity84.57 m³·mol⁻¹ChemAxon
Polarizability37.07 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 ReferencesNot Available