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Showing NP-Card for (6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene (NP0202428)

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Record Information
Version2.0
Created at2022-09-04 21:38:42 UTC
Updated at2022-09-04 21:38:42 UTC
NP-MRD IDNP0202428
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene
Description (6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene is found in Passiflora edulis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)


  Mrv1652309042223382D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    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
    2.1434   -0.4125    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  8  2  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.2261   -1.3610   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -0.2380   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -0.4089   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    0.7075   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    0.5829   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.7978   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    3.1192    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.7601   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4334   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -0.5513    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -0.7365   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.3525    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -1.6699   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -2.1272    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.9444    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.7951   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    0.7866   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -1.4000   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    1.6956   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    3.4232   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    3.0454    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.8468    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.6262   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    0.1419   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.4855   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.1614    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.5038   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.7194    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.3655    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -2.4069    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.1737   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -1.8633   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.6731   -0.8547 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
Download

3D SDF for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)


  Mrv1652309042223382D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    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
    2.1434   -0.4125    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  8  2  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C\C=C1\C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5?,12-9-

> <INCHI_KEY>
BYDQKMZEOZVIJM-DZSVHYLSSA-N

> <FORMULA>
C13H20

> <MOLECULAR_WEIGHT>
176.303

> <EXACT_MASS>
176.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.488560757545958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_LOGP>
3.989141774666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)

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PDB for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   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
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.057   3.670   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   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)
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SMILES for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)
CC=C\C=C1\C(C)=CCCC1(C)C
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INCHI for NP0202428 ((6e)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene)
InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5?,12-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H20
Average Mass176.3030 Da
Monoisotopic Mass176.15650 Da
IUPAC Name(6E)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene
Traditional Name(6E)-6-(but-2-en-1-ylidene)-1,5,5-trimethylcyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC=C\C=C1\C(C)=CCCC1(C)C
InChI Identifier
InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5?,12-9-
InChI KeyBYDQKMZEOZVIJM-DZSVHYLSSA-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
Passiflora edulisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP3.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability22.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]