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Showing NP-Card for 4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene (NP0237484)

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Record Information
Version2.0
Created at2022-09-06 20:38:17 UTC
Updated at2022-09-06 20:38:17 UTC
NP-MRD IDNP0237484
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene
Description4,8-Dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene 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. 4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene is found in Plocamium hamatum. 4,8-Dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)


  Mrv1533004171501362D          

 14 13  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 Br  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 Br  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
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 Cl  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
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.8892    1.6032    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.7214   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.6887   -0.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6734   -1.5779   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -1.1805    0.3624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.8892    1.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4429   -2.7114    1.6752 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.6131    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.5791    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    0.9097    0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0606   -0.0875    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    2.5545    0.9130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.9085   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.8431   -1.9369 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    2.6453   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    1.3320    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.0410   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -1.0608   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -2.5416   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.8415   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.2119    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.4372    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.4026    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.1611    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.0348    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    0.3524    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    1.6884   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.1422   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
 11 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
  9 23  1  0
  8 22  1  0
  6 21  1  1
  4 18  1  0
  4 19  1  0
  4 20  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)


  Mrv1533004171501362D          

 14 13  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 Br  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 Br  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
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 Cl  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
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0237484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(Cl)(CBr)C=CC(Br)C(C)(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Br2Cl2/c1-4-10(3,14)8(12)5-6-9(2,13)7-11/h4-6,8H,1,7H2,2-3H3

> <INCHI_KEY>
GMRISVPDHRWESB-UHFFFAOYSA-N

> <FORMULA>
C10H14Br2Cl2

> <MOLECULAR_WEIGHT>
364.93

> <EXACT_MASS>
361.883932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.183071399432215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.199394888

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.0775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)

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PDB for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.976   2.104   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 Cl   UNK     0       3.644   0.564   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       4.620   2.667   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0       0.000  -2.667   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.310   0.206   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -2.310  -2.874   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)
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SMILES for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)
CC(Cl)(CBr)C=CC(Br)C(C)(Cl)C=C
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INCHI for NP0237484 (4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene)
InChI=1S/C10H14Br2Cl2/c1-4-10(3,14)8(12)5-6-9(2,13)7-11/h4-6,8H,1,7H2,2-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14Br2Cl2
Average Mass364.9300 Da
Monoisotopic Mass361.88393 Da
IUPAC Name4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene
Traditional Name4,8-dibromo-3,7-dichloro-3,7-dimethylocta-1,5-diene
CAS Registry NumberNot Available
SMILES
CC(Cl)(CBr)C=CC(Br)C(C)(Cl)C=C
InChI Identifier
InChI=1S/C10H14Br2Cl2/c1-4-10(3,14)8(12)5-6-9(2,13)7-11/h4-6,8H,1,7H2,2-3H3
InChI KeyGMRISVPDHRWESB-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
Plocamium hamatumLOTUS 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
    • 

  • Organobromide
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • 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
logP4.76ALOGPS
logP5.2ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.08 m³·mol⁻¹ChemAxon
Polarizability28.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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 Compound72729501  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]