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Showing NP-Card for (1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane (NP0278059)

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Record Information
Version2.0
Created at2022-09-09 02:57:06 UTC
Updated at2022-09-09 02:57:06 UTC
NP-MRD IDNP0278059
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane
DescriptionTrans-1-[(1z)-hexenyl]-2-vinylcyclopropane belongs to the class of organic compounds known as cyclic olefins. These are olefins that contain at least one ring in their structure. (1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane is found in Dictyopteris prolifera. Based on a literature review very few articles have been published on trans-1-[(1z)-hexenyl]-2-vinylcyclopropane.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)


  Mrv1652309092204572D          

 11 11  0  0  1  0            999 V2000
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  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
M  END
Download

3D MOL for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1781   -0.5718    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.3711    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.3749   -0.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9607    0.6780   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.6255    0.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7487   -1.5819   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.2634   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    0.0646   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -0.2185   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.1091    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.8875    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.7641    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -0.5463    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -0.1829   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.8673   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.5741   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.9152   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.5658    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -2.5802   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.0396   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.4815   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.7479   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.7625    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.8476   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.7734    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    1.5675   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    0.1936    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.5141    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.8901    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3  5  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  7 20  1  0
  6 19  1  0
  5 18  1  1
  4 16  1  0
  4 17  1  0
  3 15  1  6
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)


  Mrv1652309092204572D          

 11 11  0  0  1  0            999 V2000
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  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
M  END
> <DATABASE_ID>
NP0278059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/[C@@H]1C[C@H]1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18/c1-3-5-6-7-8-11-9-10(11)4-2/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7-/t10-,11-/m1/s1

> <INCHI_KEY>
UZAYYMIBUZEMAI-YTHBOFTNSA-N

> <FORMULA>
C11H18

> <MOLECULAR_WEIGHT>
150.265

> <EXACT_MASS>
150.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.385320515202164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-ethenyl-2-[(1Z)-hex-1-en-1-yl]cyclopropane

> <JCHEM_LOGP>
3.909246534666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-ethenyl-2-[(1Z)-hex-1-en-1-yl]cyclopropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)

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PDB for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.659  -1.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.325  -2.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.008  -1.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.342  -2.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.676  -1.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)
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SMILES for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)
CCCC\C=C/[C@@H]1C[C@H]1C=C
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INCHI for NP0278059 ((1s,2s)-1-ethenyl-2-[(1z)-hex-1-en-1-yl]cyclopropane)
InChI=1S/C11H18/c1-3-5-6-7-8-11-9-10(11)4-2/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7-/t10-,11-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H18
Average Mass150.2650 Da
Monoisotopic Mass150.14085 Da
IUPAC Name(1S,2S)-1-ethenyl-2-[(1Z)-hex-1-en-1-yl]cyclopropane
Traditional Name(1S,2S)-1-ethenyl-2-[(1Z)-hex-1-en-1-yl]cyclopropane
CAS Registry NumberNot Available
SMILES
CCCC\C=C/[C@@H]1C[C@H]1C=C
InChI Identifier
InChI=1S/C11H18/c1-3-5-6-7-8-11-9-10(11)4-2/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7-/t10-,11-/m1/s1
InChI KeyUZAYYMIBUZEMAI-YTHBOFTNSA-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
Dictyopteris proliferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic olefins. These are olefins that contain at least one ring in their structure.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentCyclic olefins  
Alternative Parents
Substituents
  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP3.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.67 m³·mol⁻¹ChemAxon
Polarizability19.39 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 ID10474896  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16752617  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]