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Showing NP-Card for (z)-cyclooctene (NP0222807)

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Record Information
Version2.0
Created at2022-09-06 00:44:12 UTC
Updated at2022-09-06 00:44:12 UTC
NP-MRD IDNP0222807
Secondary Accession NumbersNone
Natural Product Identification
Common Name(z)-cyclooctene
DescriptionCYCLOOCTENE belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. (z)-cyclooctene is found in Aspergillus candidus. CYCLOOCTENE is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222807 ((z)-cyclooctene)


  Mrv1572004191604302D          

 10 10  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    1.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
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3D MOL for NP0222807 ((z)-cyclooctene)

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3D SDF for NP0222807 ((z)-cyclooctene)

  Mrv1572004191604302D          

 10 10  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    1.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-

> <INCHI_KEY>
URYYVOIYTNXXBN-UPHRSURJSA-N

> <FORMULA>
C8H14

> <MOLECULAR_WEIGHT>
110.2

> <EXACT_MASS>
110.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.051986244638636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-cyclooctene

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.1946276633333337

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.9246

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclooctene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0222807 ((z)-cyclooctene)
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PDB for NP0222807 ((z)-cyclooctene)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.371   3.282   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       1.859   4.322   0.000  0.00  0.00           H+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4   10                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    1                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0222807 ((z)-cyclooctene)
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SMILES for NP0222807 ((z)-cyclooctene)
[H]\C1=C([H])\CCCCCC1
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INCHI for NP0222807 ((z)-cyclooctene)
InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14
Average Mass110.2000 Da
Monoisotopic Mass110.10955 Da
IUPAC Name(Z)-cyclooctene
Traditional Namecyclooctene
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\CCCCCC1
InChI Identifier
InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-
InChI KeyURYYVOIYTNXXBN-UPHRSURJSA-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
Aspergillus candidusLOTUS 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 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
logP3.98ALOGPS
logP3.19ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.92 m³·mol⁻¹ChemAxon
Polarizability14.05 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 LinkNot Available
METLIN IDNot Available
PubChem Compound638079  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]