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Showing NP-Card for (4e)-4-tetradecene (NP0171489)

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Record Information
Version2.0
Created at2022-09-03 08:01:52 UTC
Updated at2022-09-03 08:01:53 UTC
NP-MRD IDNP0171489
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4e)-4-tetradecene
DescriptionTrans-4-Tetradecene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. (4e)-4-tetradecene is found in Mentha pulegium. Based on a literature review very few articles have been published on trans-4-Tetradecene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0171489 ((4e)-4-tetradecene)


  Mrv1652309032210012D          

 14 13  0  0  0  0            999 V2000
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  6  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0171489 ((4e)-4-tetradecene)

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
    6.0514    0.1246    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.3750    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.5082    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312   -0.1820   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.2561   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.6300   -2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.4842   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.8783   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -0.8970   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -0.1444    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -0.1523    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    0.3565    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.2938    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949    0.4520   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -0.9575    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.7333    2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    0.5155    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255    1.4303    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    0.1696    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.2513   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -1.5704    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.2902    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.3645   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.0820   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.7215   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    1.1919   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.9070   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -1.4555   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.5206   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -1.9307   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -0.4301   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.4269    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.9560    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.3385    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.2414    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.3594    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    1.4890    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -1.3232    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -0.2984   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483    1.4494   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -0.1682   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    0.5344    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 32  1  0
 10 33  1  0
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  7 26  1  0
  7 27  1  0
  6 24  1  0
  6 25  1  0
  5 23  1  0
  4 22  1  0
  3 20  1  0
  3 21  1  0
  2 18  1  0
  2 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
M  END
Download

3D SDF for NP0171489 ((4e)-4-tetradecene)


  Mrv1652309032210012D          

 14 13  0  0  0  0            999 V2000
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  6  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h7,9H,3-6,8,10-14H2,1-2H3/b9-7+

> <INCHI_KEY>
XEIYDTUADLFFTM-VQHVLOKHSA-N

> <FORMULA>
C14H28

> <MOLECULAR_WEIGHT>
196.378

> <EXACT_MASS>
196.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.261395882509156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-tetradec-4-ene

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.325765556

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.33279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-tetradec-4-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0171489 ((4e)-4-tetradecene)

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PDB for NP0171489 ((4e)-4-tetradecene)
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      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0171489 ((4e)-4-tetradecene)
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SMILES for NP0171489 ((4e)-4-tetradecene)
CCCCCCCCC\C=C\CCC
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INCHI for NP0171489 ((4e)-4-tetradecene)
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h7,9H,3-6,8,10-14H2,1-2H3/b9-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H28
Average Mass196.3780 Da
Monoisotopic Mass196.21910 Da
IUPAC Name(4E)-tetradec-4-ene
Traditional Name(4E)-tetradec-4-ene
CAS Registry NumberNot Available
SMILES
CCCCCCCCC\C=C\CCC
InChI Identifier
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h7,9H,3-6,8,10-14H2,1-2H3/b9-7+
InChI KeyXEIYDTUADLFFTM-VQHVLOKHSA-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
Mentha pulegiumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.94ALOGPS
logP6.33ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity67.33 m³·mol⁻¹ChemAxon
Polarizability28.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID4516580  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364426  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]