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Showing NP-Card for 1,3-hexadiene (NP0141826)

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Record Information
Version2.0
Created at2022-09-01 20:13:50 UTC
Updated at2022-09-01 20:13:50 UTC
NP-MRD IDNP0141826
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3-hexadiene
DescriptionHexa-1,3-diene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 1,3-hexadiene was first documented in 2003 (PMID: 12895036). Based on a literature review a significant number of articles have been published on hexa-1,3-diene (PMID: 33614153) (PMID: 29765721) (PMID: 28217337) (PMID: 24427095) (PMID: 23364899) (PMID: 22904831).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0141826 (1,3-hexadiene)


  Mrv1652309012222132D          

  6  5  0  0  0  0            999 V2000
    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  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
    0.0000   -1.4289    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  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0141826 (1,3-hexadiene)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.8468    0.1132    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.3671   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.0827   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.5629   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.2606   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.6061    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.7254    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.1053    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.9730   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.5212    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.1740   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -1.2075   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.2838   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.5855    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.8239    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.0740    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  5 12  1  0
  5 13  1  0
  4 11  1  0
  3 10  1  0
  2  9  1  0
  1  7  1  0
  1  8  1  0
M  END
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3D SDF for NP0141826 (1,3-hexadiene)


  Mrv1652309012222132D          

  6  5  0  0  0  0            999 V2000
    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  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
    0.0000   -1.4289    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  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3

> <INCHI_KEY>
AHAREKHAZNPPMI-UHFFFAOYSA-N

> <FORMULA>
C6H10

> <MOLECULAR_WEIGHT>
82.146

> <EXACT_MASS>
82.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.720814697731726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexa-1,3-diene

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.4652282496666666

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.5689

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-hexadiene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0141826 (1,3-hexadiene)

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PDB for NP0141826 (1,3-hexadiene)
HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0141826 (1,3-hexadiene)
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SMILES for NP0141826 (1,3-hexadiene)
CCC=CC=C
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INCHI for NP0141826 (1,3-hexadiene)
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10
Average Mass82.1460 Da
Monoisotopic Mass82.07825 Da
IUPAC Namehexa-1,3-diene
Traditional Name1,3-hexadiene
CAS Registry NumberNot Available
SMILES
CCC=CC=C
InChI Identifier
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3
InChI KeyAHAREKHAZNPPMI-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkadienes  
Alternative Parents
Substituents
  • Alkadiene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP2.92ALOGPS
logP2.47ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.57 m³·mol⁻¹ChemAxon
Polarizability10.72 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 ID11114  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11602  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Naghiyev FN, Grishina MM, Khrustalev VN, Khalilov AN, Akkurt M, Akobirshoeva AA, Mamedov IG: Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra-hydro-iso-quinoline-4-carbo-nitrile. Acta Crystallogr E Crystallogr Commun. 2021 Jan 29;77(Pt 2):195-199. doi:  10.1107/S2056989021000785. eCollection 2021 Feb 1. [PubMed:33614153  ] 
  2. Jagadeesan G, Chandramalar IM, Karunakaran J, Gopinath S, Mohanakrishnan AK: Crystal structure of dimethyl 1-oxo-2,4-di-phenyl-1,2-dihydronaphthalene-2,3-di-carboxyl-ate. Acta Crystallogr E Crystallogr Commun. 2018 Feb 13;74(Pt 3):349-351. doi:  10.1107/S2056989018002360. eCollection 2018 Mar 1. [PubMed:29765721  ] 
  3. Gopinath S, Narayanan P, Sethusankar K, Karunakaran J, Nandakumar M, Mohanakrishnan AK: Crystal structures of three 1-oxo-1,2-di-hydro-naphthalene derivatives: dimethyl 4-(4-meth-oxy-phen-yl)-2-(4-methyl-phen-yl)-1-oxo-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate and ethyl 1-oxo-2-phenyl-2,4-bis-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-3-carboxyl-ate. Acta Crystallogr E Crystallogr Commun. 2017 Jan 13;73(Pt 2):177-182. doi:  10.1107/S2056989017000469. eCollection 2017 Feb 1. [PubMed:28217337  ] 
  4. Narayana B, Sapnakumari M, Jasinski JP, Fraiser PM, Yathirajan HS: Ethyl 2-amino-6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate. Acta Crystallogr Sect E Struct Rep Online. 2013 Aug 23;69(Pt 9):o1473. doi:  10.1107/S1600536813023325. eCollection 2013. [PubMed:24427095  ] 
  5. Thawani A, Rajeev R, Sunoj RB: On the mechanism of the dehydroaromatization of hexane to benzene by an iridium pincer catalyst. Chemistry. 2013 Mar 18;19(12):4069-77. doi: 10.1002/chem.201204062. Epub 2013 Jan  31. [PubMed:23364899  ] 
  6. Yang LF, Hou HB, Liu YM: 4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate. Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2366. doi:  10.1107/S160053681203019X. Epub 2012 Jul 7. [PubMed:22904831  ] 
  7. Asiri AM, Faidallah HM, Al-Thabaiti SA, Ng SW, Tiekink ER: N-Acetyl-N-[2,4-dicyano-1-(4-meth-oxy-phen-yl)-9,10-dihydro-phenanthren-3-yl]acetamide. Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1177-8. doi:  10.1107/S160053681201210X. Epub 2012 Mar 24. [PubMed:22606119  ] 
  8. Asiri AM, Faidallah HM, Alamry KA, Ng SW, Tiekink ER: A second monoclinic polymorph for 3-amino-1-(4-meth-oxy-phen-yl)-9,10-dihydro-phenanthrene-2,4-dicarbonitrile. Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1157-8. doi:  10.1107/S1600536812011798. Epub 2012 Mar 24. [PubMed:22606103  ] 
  9. Jasinski JP, Golen JA, Samshuddin S, Narayana B, Yathirajan HS: Ethyl 2-amino-4,6-bis-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate. Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o585. doi:  10.1107/S160053681200373X. Epub 2012 Feb 4. [PubMed:22412501  ] 
  10. Xiao X, Zhang YQ, Xue SF, Zhu QJ, Tao Z: 3-(4-Pyrid-yl)-4,5-dihydro-1H-benzo[g]indazole. Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 26;64(Pt 12):o2449. doi:  10.1107/S1600536808038944. [PubMed:21581417  ] 
  11. Carra C, Ghigo G, Tonachini G: Methyl and silyl mesolytic dissociations in the radical cations and radical anions of but-1-ene, allylsilane, hexa-1,3-diene, and penta-2,4-dienylsilane. CAS-MCSCF and coupled cluster theoretical study. J Org Chem. 2003 Aug 8;68(16):6083-95. doi: 10.1021/jo0343681. [PubMed:12895036  ] 
  12. LOTUS database [Link]