Np mrd loader

Showing NP-Card for 2,5-Dimethyl-3-vinyl-1,4-hexadiene (NP0057281)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 02:46:01 UTC
Updated at2022-04-28 02:46:01 UTC
NP-MRD IDNP0057281
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dimethyl-3-vinyl-1,4-hexadiene
Description(3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2,5-Dimethyl-3-vinyl-1,4-hexadiene is found in Santolina chamaecyparissus . Based on a literature review very few articles have been published on (3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)


  Mrv1652304282204462D          

 10  9  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.9465    2.3174    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    1.2228    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.2261   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5768    0.0686    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.3156    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.7753   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.1246    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.0889   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -1.2068    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -2.2306   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.5415   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    3.0322    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.9894    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    0.5542   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -0.2672    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.8843   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.2787   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.4894   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.7910    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    1.0064    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.0301    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -2.1667    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.3909    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -3.1548   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.0956   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.4038   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  5  4  2  3
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3  8  1  0
  8 10  1  0
  8  9  2  3
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  4 15  1  0
  3 14  1  6
  2 13  1  0
  1 11  1  0
  1 12  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)


  Mrv1652304282204462D          

 10  9  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C[C@H](C=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3/t10-/m0/s1

> <INCHI_KEY>
ZQGDEJAPCUGBRH-JTQLQIEISA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.42787882231042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3795505679999995

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.3266

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)

Download
PDB for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)
Download
SMILES for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)
CC(C)=C[C@H](C=C)C(C)=C
Download
INCHI for NP0057281 (2,5-Dimethyl-3-vinyl-1,4-hexadiene)
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3/t10-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene
Traditional Name(3S)-3-ethenyl-2,5-dimethylhexa-1,4-diene
CAS Registry NumberNot Available
SMILES
CC(C)=C[C@H](C=C)C(C)=C
InChI Identifier
InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3/t10-/m0/s1
InChI KeyZQGDEJAPCUGBRH-JTQLQIEISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Santolina chamaecyparissusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Alkatriene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP3.76ALOGPS
logP3.38ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.33 m³·mol⁻¹ChemAxon
Polarizability17.43 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 LinkNot Available
METLIN IDNot Available
PubChem Compound97043867  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available