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Showing NP-Card for 1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene (NP0182918)

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Record Information
Version2.0
Created at2022-09-03 21:44:09 UTC
Updated at2022-09-03 21:44:09 UTC
NP-MRD IDNP0182918
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene
Description1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene is found in Ligusticum grayi. Based on a literature review very few articles have been published on 1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)


  Mrv1652309032223442D          

 10 10  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    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
    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.9781   -1.1418    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.8204   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.1397   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    0.8498    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.6761    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    1.7375    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.5919    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.4166    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.8212    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.6818    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -0.2547    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.5112    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -1.8808    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -1.3616   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.4199   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.5014    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.9250    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.7141    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.5083    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.3667    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -1.4487   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.4574    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.2039    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.2635   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)


  Mrv1652309032223442D          

 10 10  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    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
    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/CC1=CC=CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h2-5,8H,6-7,9H2,1H3/b3-2-

> <INCHI_KEY>
KRIFSZAXQKBLQM-IHWYPQMZSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.90647869783624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene

> <JCHEM_LOGP>
3.158714286666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)

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PDB for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)
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SMILES for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)
C\C=C/CC1=CC=CCC1
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INCHI for NP0182918 (1-[(2z)-but-2-en-1-yl]cyclohexa-1,3-diene)
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h2-5,8H,6-7,9H2,1H3/b3-2-
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14
Average Mass134.2220 Da
Monoisotopic Mass134.10955 Da
IUPAC Name1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene
Traditional Name1-[(2Z)-but-2-en-1-yl]cyclohexa-1,3-diene
CAS Registry NumberNot Available
SMILES
C\C=C/CC1=CC=CCC1
InChI Identifier
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h2-5,8H,6-7,9H2,1H3/b3-2-
InChI KeyKRIFSZAXQKBLQM-IHWYPQMZSA-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
Ligusticum grayiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP3.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability16.91 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 Compound163720712  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]