Showing NP-Card for (2e,4e)-3,7-dimethylocta-2,4-diene (NP0296984)

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Record Information
Version2.0
Created at2022-09-10 06:54:45 UTC
Updated at2022-09-10 06:54:45 UTC
NP-MRD IDNP0296984
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,4e)-3,7-dimethylocta-2,4-diene
Description3,7-Dimethylocta-2e,4e-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. Thus, 3,7-dimethylocta-2E,4E-diene is considered to be a hydrocarbon. (2e,4e)-3,7-dimethylocta-2,4-diene is found in Paleosuchus trigonatus. Based on a literature review very few articles have been published on 3,7-dimethylocta-2e,4e-diene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)

  Mrv1652309102208542D          

 10  9  0  0  0  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  0  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
    0.8250    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
   -1.2375   -0.7145    0.0000 C   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
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
M  END
Download

3D MOL for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9187    1.0174    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.9456    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.0369    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -0.9449   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0169    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -0.8688   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.0461   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.1742   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.2677   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.4242    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    1.7791    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    0.0328    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    1.2208    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.6755    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -0.8766   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -0.7189   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9970   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    0.7240    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -1.5832   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -2.1122   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -1.0112   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -0.5367   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.6364   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    1.9258    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.4196   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.0128    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    0.0903    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -1.5081    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)

  Mrv1652309102208542D          

 10  9  0  0  0  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  0  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
    0.8250    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
   -1.2375   -0.7145    0.0000 C   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
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
M  END
> <DATABASE_ID>
NP0296984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)\C=C\CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+

> <INCHI_KEY>
NXFMFYVNTLULFW-SOYUKNQTSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.568997076238034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-3,7-dimethylocta-2,4-diene

> <JCHEM_LOGP>
3.8268122773333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-3,7-dimethylocta-2,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)

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PDB for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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

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3D PDB for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)
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SMILES for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)
C\C=C(/C)\C=C\CC(C)C
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INCHI for NP0296984 ((2e,4e)-3,7-dimethylocta-2,4-diene)
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18
Average Mass138.2540 Da
Monoisotopic Mass138.14085 Da
IUPAC Name(2E,4E)-3,7-dimethylocta-2,4-diene
Traditional Name(2E,4E)-3,7-dimethylocta-2,4-diene
CAS Registry NumberNot Available
SMILES
C\C=C(/C)\C=C\CC(C)C
InChI Identifier
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
InChI KeyNXFMFYVNTLULFW-SOYUKNQTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Paleosuchus trigonatusLOTUS Database
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
    • 

  • Alkadiene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP3.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability18.57 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 ID4576017  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463316  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]