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Showing NP-Card for bicyclohexyl (NP0224363)

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Record Information
Version2.0
Created at2022-09-06 02:42:23 UTC
Updated at2022-09-06 02:42:23 UTC
NP-MRD IDNP0224363
Secondary Accession NumbersNone
Natural Product Identification
Common Namebicyclohexyl
DescriptionBicyclohexyl belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. Bicyclohexyl is possibly neutral. The molecule is not completely flat, and the two rings are twisted compared to each other. The speed of sound in bicyclohexyl is 1441.51 M/s, higher than many other hydrocarbons. Liquid bicyclohexyl contains a mixture of molecules with C2 and C2h symmetry termed ee anti, and ee gauche. The density is 882.73 Kgm−1. It is a nonvolatile liquid at room temperature, with a boiling point of 227 °C (441 °F). bicyclohexyl is found in Pulicaria arabica. Heat of combustion is 1814.8 Kcal/mol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0224363 (bicyclohexyl)


  Mrv1533004241508232D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    1.4289   -2.4750    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
  1  6  1  0  0  0  0
  4  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
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0224363 (bicyclohexyl)

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3547    0.4847   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.8912    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.7342    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.1325   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.0683   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    1.2298   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    1.0932   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -0.1335   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.3330   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -0.9816    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.1868   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.9234   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    0.4902   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    1.1564   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    1.9463    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.2407    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.1116    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.7554    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.7900   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -0.5194   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.9269   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.7063    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    1.1926   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.9750   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.0384    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.3927   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -2.0855    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.7887   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.4357    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.9052    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -1.7444    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.7450   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -1.0357   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -1.6165   -0.2010 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 11  1  0
 11 12  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
 12  1  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
Download

3D SDF for NP0224363 (bicyclohexyl)


  Mrv1533004241508232D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    1.4289   -2.4750    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
  1  6  1  0  0  0  0
  4  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
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCC(CC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2

> <INCHI_KEY>
WVIIMZNLDWSIRH-UHFFFAOYSA-N

> <FORMULA>
C12H22

> <MOLECULAR_WEIGHT>
166.308

> <EXACT_MASS>
166.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.986788924590776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclohexylcyclohexane

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
4.55599894

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclohexyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0224363 (bicyclohexyl)

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PDB for NP0224363 (bicyclohexyl)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0224363 (bicyclohexyl)
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SMILES for NP0224363 (bicyclohexyl)
C1CCC(CC1)C1CCCCC1
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INCHI for NP0224363 (bicyclohexyl)
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22
Average Mass166.3080 Da
Monoisotopic Mass166.17215 Da
IUPAC Namecyclohexylcyclohexane
Traditional Namedicyclohexyl
CAS Registry NumberNot Available
SMILES
C1CCC(CC1)C1CCCCC1
InChI Identifier
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
InChI KeyWVIIMZNLDWSIRH-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
Pulicaria arabicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassNot Available
Direct ParentSaturated hydrocarbons  
Alternative ParentsNot Available
Substituents
  • Saturated hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP5.7ALOGPS
logP4.56ChemAxon
logS-5.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.3 m³·mol⁻¹ChemAxon
Polarizability21.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 LinkBicyclohexyl  
METLIN IDNot Available
PubChem Compound7094  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]