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Showing NP-Card for nonan-5-ylbenzene (NP0204478)

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Record Information
Version2.0
Created at2022-09-05 00:09:17 UTC
Updated at2022-09-05 00:09:17 UTC
NP-MRD IDNP0204478
Secondary Accession NumbersNone
Natural Product Identification
Common Namenonan-5-ylbenzene
DescriptionNonane, 5-phenyl- belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. nonan-5-ylbenzene is found in Saussurea involucrata. Based on a literature review a small amount of articles have been published on Nonane, 5-phenyl-.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0204478 (nonan-5-ylbenzene)


  Mrv1652309052202092D          

 15 15  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for NP0204478 (nonan-5-ylbenzene)

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.8217   -2.4934   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.2219   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.7784    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.4736    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.3417   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.7671    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.9654   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -2.0585   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -1.7325    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.6347   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    2.3387   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    3.5198   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    4.0101   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.3096    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    2.1134    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -3.0829   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -3.1110    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.2563   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.5131   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.4748   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.6128    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.5360    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    0.6795    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.2958    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    0.1296   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.4706    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -1.7241    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.1652   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.0032   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -2.0963   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0408   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -2.1796    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.1704    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.6383    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.9565   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    4.0704   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.9561    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    3.6748    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    1.5883    1.8940 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
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
M  END
Download

3D SDF for NP0204478 (nonan-5-ylbenzene)


  Mrv1652309052202092D          

 15 15  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CCCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-3-5-10-14(11-6-4-2)15-12-8-7-9-13-15/h7-9,12-14H,3-6,10-11H2,1-2H3

> <INCHI_KEY>
ZUKGIZDDXAWABM-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67499487467258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nonan-5-yl)benzene

> <JCHEM_LOGP>
5.885666956666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.85480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nonan-5-ylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0204478 (nonan-5-ylbenzene)

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PDB for NP0204478 (nonan-5-ylbenzene)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0204478 (nonan-5-ylbenzene)
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SMILES for NP0204478 (nonan-5-ylbenzene)
CCCCC(CCCC)C1=CC=CC=C1
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INCHI for NP0204478 (nonan-5-ylbenzene)
InChI=1S/C15H24/c1-3-5-10-14(11-6-4-2)15-12-8-7-9-13-15/h7-9,12-14H,3-6,10-11H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24
Average Mass204.3570 Da
Monoisotopic Mass204.18780 Da
IUPAC Name(nonan-5-yl)benzene
Traditional Namenonan-5-ylbenzene
CAS Registry NumberNot Available
SMILES
CCCCC(CCCC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H24/c1-3-5-10-14(11-6-4-2)15-12-8-7-9-13-15/h7-9,12-14H,3-6,10-11H2,1-2H3
InChI KeyZUKGIZDDXAWABM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Saussurea involucrataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Aromatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP5.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity67.85 m³·mol⁻¹ChemAxon
Polarizability26.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID453363  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519748  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]