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Showing NP-Card for (E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate (NP0065473)

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Record Information
Version1.0
Created at2022-04-28 09:41:40 UTC
Updated at2022-04-28 09:41:40 UTC
NP-MRD IDNP0065473
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate
DescriptionTrans-but-2-ene, also known as (2E)-2-butene or (e)-2-C4H8, 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. The IUPAC and common names, respectively, of these chemical compounds are:In the chemical structures above, the small blue numbers in the structure images are the numbering of the atoms in the main backbone chain of the molecules. Among the molecules which have the chemical formula C4H8 four isomers are alkenes. Trans-but-2-ene is possibly neutral. Isobutylene is also used for the production of methyl tert-butyl ether (MTBE) and isooctane, both of which improve the combustion of gasoline. The word butene may refer to any of the individual compounds, or to a mixture of them. But-1-ene is a linear or normal alpha-olefin and isobutylene is a branched alpha-olefin. (E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate is found in Grindelia stricta. Cracking produces a mixture of products, and the butene is extracted from this by fractional distillation.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)


  Mrv1572004191601112D          

  6  5  0  0  0  0            999 V2000
    1.2375    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
    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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)

     RDKit          3D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.9147    0.0400   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    0.4160   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -0.4394    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.0425    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.1541    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    0.8976   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -0.8933   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    1.4168   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.4478    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.9278   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.8336   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    0.1125    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  2  8  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)


  Mrv1572004191601112D          

  6  5  0  0  0  0            999 V2000
    1.2375    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
    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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\[H])C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
IAQRGUVFOMOMEM-ONEGZZNKSA-N

> <FORMULA>
C4H8

> <MOLECULAR_WEIGHT>
56.108

> <EXACT_MASS>
56.062600258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.572276811191131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-ene

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.880078906

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-butene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)

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PDB for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4    5                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)
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SMILES for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)
[H]\C(C)=C(\[H])C
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INCHI for NP0065473 ((E,E)-2,8-Decadiene-4,6-diyn-1-ol acetate)
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
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Synonyms
ValueSource
(2E)-2-ButeneChEBI
(e)-2-ButeneChEBI
(e)-2-C4H8ChEBI
(e)-But-2-eneChEBI
2-trans-ButeneChEBI
beta-trans-ButyleneChEBI
Low-boiling butene-2ChEBI
trans-1,2-DimethylethyleneChEBI
trans-2-ButeneChEBI
trans-But-2-enChEBI
trans-ButeneChEBI
b-trans-ButyleneGenerator
Β-trans-butyleneGenerator
2-Butene, (Z)-isomerMeSH
2-ButeneMeSH
2-Butene, (e)-isomerMeSH
Chemical FormulaC4H8
Average Mass56.1080 Da
Monoisotopic Mass56.06260 Da
IUPAC Name(2E)-but-2-ene
Traditional Nametrans-2-butene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C
InChI Identifier
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
InChI KeyIAQRGUVFOMOMEM-ONEGZZNKSA-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
Grindelia strictaPlant
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
logP2.32ALOGPS
logP1.88ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.32 m³·mol⁻¹ChemAxon
Polarizability7.57 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 LinkButene  
METLIN IDNot Available
PubChem Compound62695  
PDB IDNot Available
ChEBI ID48365  
Good Scents IDNot Available
References
General ReferencesNot Available