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Showing NP-Card for (3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene (NP0184948)

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Record Information
Version1.0
Created at2022-09-04 00:12:51 UTC
Updated at2022-09-04 00:12:51 UTC
NP-MRD IDNP0184948
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene
Description(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on (3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)


  Mrv1652309042202122D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Br  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
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 Br  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  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
    1.2375   -0.7145    0.0000 Cl  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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9542    1.3485   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.8903    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -1.2034   -0.2982 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.3366    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.3251    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    3.1476    0.6648 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.0415    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.3700    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -0.9018   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -1.0323   -1.9457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -0.3295   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.2030    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.2776   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    1.1483   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.5761   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    1.0709    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.4442    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7338   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -2.5013    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -1.0771    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.0955    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    0.6915    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.2240    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.0669   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    1.3824   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -0.1042   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 11  9  2  3
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  4  1  0
  4  5  2  0
  5  6  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
  8 19  1  0
  8 20  1  0
  7 17  1  0
  7 18  1  0
  5 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)


  Mrv1652309042202122D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Br  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
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 Br  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  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
    1.2375   -0.7145    0.0000 Cl  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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184948

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13Br2Cl/c1-7(2)10(13)5-4-9(6-11)8(3)12/h6H,3-5H2,1-2H3/b9-6-

> <INCHI_KEY>
AKXLQPIDMZTIOB-TWGQIWQCSA-N

> <FORMULA>
C10H13Br2Cl

> <MOLECULAR_WEIGHT>
328.47

> <EXACT_MASS>
325.907254

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.73192873187329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene

> <JCHEM_LOGP>
4.501332299666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.403

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)

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PDB for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0       6.930   1.334   0.000  0.00  0.00          Br+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       4.620   5.335   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)
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SMILES for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)
CC(C)=C(Cl)CC\C(=C\Br)C(Br)=C
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INCHI for NP0184948 ((3z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene)
InChI=1S/C10H13Br2Cl/c1-7(2)10(13)5-4-9(6-11)8(3)12/h6H,3-5H2,1-2H3/b9-6-
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13Br2Cl
Average Mass328.4700 Da
Monoisotopic Mass325.90725 Da
IUPAC Name(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene
Traditional Name(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene
CAS Registry NumberNot Available
SMILES
CC(C)=C(Cl)CC\C(=C\Br)C(Br)=C
InChI Identifier
InChI=1S/C10H13Br2Cl/c1-7(2)10(13)5-4-9(6-11)8(3)12/h6H,3-5H2,1-2H3/b9-6-
InChI KeyAKXLQPIDMZTIOB-TWGQIWQCSA-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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Chloroalkene
    • 

  • Bromoalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Vinyl bromide
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • 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
logP4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.4 m³·mol⁻¹ChemAxon
Polarizability25.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID10469566  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23424594  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]