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Showing NP-Card for heptene (NP0166641)

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Record Information
Version2.0
Created at2022-09-03 02:03:47 UTC
Updated at2022-09-03 02:03:47 UTC
NP-MRD IDNP0166641
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptene
Description1-Heptene 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. Thus, 1-heptene is considered to be a hydrocarbon lipid molecule. Heptene is a higher olefin, or alkene with the formula C7H14. 1-Heptene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. It is used as an additive in lubricants, as a catalyst, and as a surfactant. heptene is found in Attalea speciosa. The commercial product is a liquid that is a mixture of isomers.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0166641 (heptene)


  Mrv1533004241514212D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for NP0166641 (heptene)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4632    0.3009   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.2656    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.8626    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.4517   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    0.5036    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    0.8609   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.3681   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    1.1232   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -0.4791   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.0579    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.5979   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -1.3897    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.0474   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.3625   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    0.0188    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.4179    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.3806   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    1.5711    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.2485    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -0.1240   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.6639   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  7 19  1  0
  7 20  1  0
  7 21  1  0
  6 17  1  0
  6 18  1  0
  5 15  1  0
  5 16  1  0
  4 13  1  0
  4 14  1  0
  3 11  1  0
  3 12  1  0
  2 10  1  0
  1  8  1  0
  1  9  1  0
M  END
Download

3D SDF for NP0166641 (heptene)


  Mrv1533004241514212D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0166641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3

> <INCHI_KEY>
ZGEGCLOFRBLKSE-UHFFFAOYSA-N

> <FORMULA>
C7H14

> <MOLECULAR_WEIGHT>
98.189

> <EXACT_MASS>
98.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.431104375249003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hept-1-ene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.2717185713333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.05329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0166641 (heptene)

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PDB for NP0166641 (heptene)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0166641 (heptene)
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SMILES for NP0166641 (heptene)
CCCCCC=C
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INCHI for NP0166641 (heptene)
InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14
Average Mass98.1890 Da
Monoisotopic Mass98.10955 Da
IUPAC Namehept-1-ene
Traditional Nameheptene
CAS Registry NumberNot Available
SMILES
CCCCCC=C
InChI Identifier
InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
InChI KeyZGEGCLOFRBLKSE-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
Attalea speciosaLOTUS 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 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
logP4ALOGPS
logP3.27ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.05 m³·mol⁻¹ChemAxon
Polarizability13.43 ųChemAxon
Number of Rings0ChemAxon
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 LinkHeptene  
METLIN IDNot Available
PubChem Compound11610  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]