Np mrd loader

Showing NP-Card for cyclohexene (NP0236864)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-09-06 19:51:46 UTC
Updated at2022-09-06 19:51:46 UTC
NP-MRD IDNP0236864
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyclohexene
DescriptionCyclohexene, also known as tetrahydrobenzene, belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. Cyclohexene is possibly neutral. cyclohexene is found in Rattus rattus and Tapirira guianensis. It was first documented in 2014 (PMID: 24227283). A cycloalkene that is cylohexane with a single double bond.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0236864 (cyclohexene)


  Mrv1533004171514082D          

  6  6  0  0  0  0            999 V2000
    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for NP0236864 (cyclohexene)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6718    1.3508    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    0.3325    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.9380   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.2183    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.1778    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.1696   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    2.3141    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.3528    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.7748   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.7976   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.2368    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1097    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -0.5532   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.0932    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    1.9609    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    1.4186   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
Download

3D SDF for NP0236864 (cyclohexene)


  Mrv1533004171514082D          

  6  6  0  0  0  0            999 V2000
    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2

> <INCHI_KEY>
HGCIXCUEYOPUTN-UHFFFAOYSA-N

> <FORMULA>
C6H10

> <MOLECULAR_WEIGHT>
82.146

> <EXACT_MASS>
82.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.339144059192408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexene

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.305490333333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0236864 (cyclohexene)

Download
PDB for NP0236864 (cyclohexene)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

Download
3D PDB for NP0236864 (cyclohexene)
Download
SMILES for NP0236864 (cyclohexene)
C1CCC=CC1
Download
INCHI for NP0236864 (cyclohexene)
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
Download
View in JSmol
Synonyms
ValueSource
1,2,3,4-TetrahydrobenzeneChEBI
1-CyclohexeneChEBI
3,4,5,6-TetrahydrobenzeneChEBI
Benzene tetrahydrideChEBI
BenzenetetrahydrideChEBI
Cyclohex-1-eneChEBI
TetrahydrobenzeneChEBI
ZyklohexenChEBI
Chemical FormulaC6H10
Average Mass82.1460 Da
Monoisotopic Mass82.07825 Da
IUPAC Namecyclohexene
Traditional Namecyclohexene
CAS Registry NumberNot Available
SMILES
C1CCC=CC1
InChI Identifier
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
InChI KeyHGCIXCUEYOPUTN-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
Rattus rattusLOTUS Database
Tapirira guianensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentCycloalkenes  
Alternative Parents
Substituents
  • Cycloalkene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.77ALOGPS
logP2.31ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.72 m³·mol⁻¹ChemAxon
Polarizability10.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclohexene  
METLIN IDNot Available
PubChem Compound8079  
PDB IDNot Available
ChEBI ID36404  
Good Scents IDNot Available
References
General References
  1. Kurimoto K, Yamazaki T, Suzuri Y, Nabetani Y, Onuki S, Takagi S, Shimada T, Tachibana H, Inoue H: Hydrogen evolution coupled with the photochemical oxygenation of cyclohexene with water sensitized by tin(IV) porphyrins by visible light. Photochem Photobiol Sci. 2014 Feb;13(2):154-6. doi: 10.1039/c3pp50271f. [PubMed:24227283  ] 
  2. LOTUS database [Link]