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Showing NP-Card for 4-Methylhexadecane (NP0046482)

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Record Information
Version2.0
Created at2022-03-17 20:03:05 UTC
Updated at2022-03-17 20:03:05 UTC
NP-MRD IDNP0046482
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methylhexadecane
Description 4-Methylhexadecane is found in Sextonia rubra.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046482 (4-Methylhexadecane)


  Mrv0541 02241221172D          

 17 16  0  0  0  0            999 V2000
   13.8552   -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
   12.4263   -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
   10.9974   -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
    9.5684   -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
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.5243    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
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    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
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 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
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3D MOL for NP0046482 (4-Methylhexadecane)

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3D SDF for NP0046482 (4-Methylhexadecane)

  Mrv0541 02241221172D          

 17 16  0  0  0  0            999 V2000
   13.8552   -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
   12.4263   -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
   10.9974   -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
    9.5684   -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
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.5243    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
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    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
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 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>
NP0046482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3

> <INCHI_KEY>
OREPYGSHKSWUCK-UHFFFAOYSA-N

> <FORMULA>
C17H36

> <MOLECULAR_WEIGHT>
240.4677

> <EXACT_MASS>
240.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99932407546748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexadecane

> <ALOGPS_LOGP>
8.94

> <JCHEM_LOGP>
7.863843639000001

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.96679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhexadecane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046482 (4-Methylhexadecane)
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PDB for NP0046482 (4-Methylhexadecane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194 -10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.193  -8.002   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      28.531  -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
CONECT    1    2   14                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0046482 (4-Methylhexadecane)
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SMILES for NP0046482 (4-Methylhexadecane)
CCCCCCCCCCCCC(C)CCC
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INCHI for NP0046482 (4-Methylhexadecane)
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H36
Average Mass240.4677 Da
Monoisotopic Mass240.28170 Da
IUPAC Name4-methylhexadecane
Traditional Name4-methylhexadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
InChI KeyOREPYGSHKSWUCK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
Sextonia rubraLOTUS Database
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.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentBranched alkanes  
Alternative ParentsNot Available
Substituents
  • Branched alkane
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP8.94ALOGPS
logP7.86ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity79.97 m³·mol⁻¹ChemAxon
Polarizability35 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 IDFDB004632  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound179444  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available