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Showing NP-Card for 3-chlorohept-1-ene (NP0297202)

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Record Information
Version2.0
Created at2022-09-10 07:19:16 UTC
Updated at2022-09-10 07:19:17 UTC
NP-MRD IDNP0297202
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-chlorohept-1-ene
Description3-Chloro-1-heptene belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. 3-chlorohept-1-ene is found in Rhododendron dauricum. Based on a literature review very few articles have been published on 3-Chloro-1-heptene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0297202 (3-chlorohept-1-ene)


  Mrv1652309102209192D          

  8  7  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
    3.1895    2.6664    0.0000 Cl  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  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
M  END
Download

3D MOL for NP0297202 (3-chlorohept-1-ene)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2809   -0.3455   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.7213   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    0.8833   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9557    2.3197    0.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.3699    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.3537    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -0.1392   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.1512   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -1.1430    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.4700   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    1.4794   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    1.0513   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.5410    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -1.2188   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.3520    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.3981    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.9338   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.8441   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.0404   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    0.7342    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.0819    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
  8 19  1  0
  8 20  1  0
  8 21  1  0
  7 17  1  0
  7 18  1  0
  6 15  1  0
  6 16  1  0
  5 13  1  0
  5 14  1  0
  3 12  1  6
  2 11  1  0
  1  9  1  0
  1 10  1  0
M  END
Download

3D SDF for NP0297202 (3-chlorohept-1-ene)


  Mrv1652309102209192D          

  8  7  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
    3.1895    2.6664    0.0000 Cl  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  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
M  END
> <DATABASE_ID>
NP0297202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13Cl/c1-3-5-6-7(8)4-2/h4,7H,2-3,5-6H2,1H3

> <INCHI_KEY>
LDPWDXLYZCXUCU-UHFFFAOYSA-N

> <FORMULA>
C7H13Cl

> <MOLECULAR_WEIGHT>
132.63

> <EXACT_MASS>
132.0705781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.372186993257813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorohept-1-ene

> <JCHEM_LOGP>
3.395499360333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6198

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-chlorohept-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0297202 (3-chlorohept-1-ene)

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PDB for NP0297202 (3-chlorohept-1-ene)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         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 Cl   UNK     0       5.954   4.977   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  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    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0297202 (3-chlorohept-1-ene)
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SMILES for NP0297202 (3-chlorohept-1-ene)
CCCCC(Cl)C=C
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INCHI for NP0297202 (3-chlorohept-1-ene)
InChI=1S/C7H13Cl/c1-3-5-6-7(8)4-2/h4,7H,2-3,5-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13Cl
Average Mass132.6300 Da
Monoisotopic Mass132.07058 Da
IUPAC Name3-chlorohept-1-ene
Traditional Name3-chlorohept-1-ene
CAS Registry NumberNot Available
SMILES
CCCCC(Cl)C=C
InChI Identifier
InChI=1S/C7H13Cl/c1-3-5-6-7(8)4-2/h4,7H,2-3,5-6H2,1H3
InChI KeyLDPWDXLYZCXUCU-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
Rhododendron dauricumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassOrganochlorides  
Sub ClassNot Available
Direct ParentOrganochlorides  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • 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
logP3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.62 m³·mol⁻¹ChemAxon
Polarizability15.37 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 ID465453  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound534251  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]