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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:11 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061818

Secondary Accession Numbers

HMDB61818

Metabolite Identification

Common Name

(E,Z)-2,4-Dodecadiene

Description

(E,Z)-2,4-Dodecadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds (E,Z)-2,4-Dodecadiene is possibly neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061818
     RDKit          3D
(E,Z)-2,4-Dodecadiene
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3533    1.0999   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3449   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.1388    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.5876    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.7929    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.3495    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.6099    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.2466   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.3563    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.0026   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    0.9025    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    1.3026   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.4183   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.4543   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.9950   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.0036    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    0.5275   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -0.9746    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.3562    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.1644   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.3418    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.2162    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.1883   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.1719   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -0.7632   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.6553    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7895    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    0.5835   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.9046   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    1.7776    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.3739    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    1.1787    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.6836   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    2.3659   -0.7809 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END


  Mrv0541 10081412312D          

 16 15  0  0  0  0            999 V2000
    3.3513   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    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
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    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
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061818

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5,7,9H,4,6,8,10-12H2,1-2H3/b5-3+,9-7-

> <INCHI_KEY>
NJMCFBIRFRIKSQ-PKWCJPJFSA-N

> <FORMULA>
C12H22

> <MOLECULAR_WEIGHT>
166.3031

> <EXACT_MASS>
166.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.278557844060373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z)-dodeca-2,4-diene

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.074706569333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
59.2474

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-dodeca-2,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061818
     RDKit          3D
(E,Z)-2,4-Dodecadiene
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3533    1.0999   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3449   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.1388    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.5876    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.7929    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.3495    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.6099    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.2466   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.3563    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.0026   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    0.9025    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    1.3026   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.4183   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.4543   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.9950   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.0036    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    0.5275   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -0.9746    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.3562    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.1644   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.3418    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.2162    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.1883   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.1719   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -0.7632   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.6553    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7895    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    0.5835   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.9046   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    1.7776    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.3739    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    1.1787    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.6836   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    2.3659   -0.7809 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       6.256  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.256  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       7.589  -4.207   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.588  -4.977   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.256  -1.897   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.588  -0.357   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5   13                                                  
CONECT    4    2    6                                                       
CONECT    5    3    7   14                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   15                                                  
CONECT    8    6   10                                                       
CONECT    9    7   11   16                                                  
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    3                                                            
CONECT   14    5                                                            
CONECT   15    7                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0061818
HETATM    1  C1  UNL     1       5.353   1.100  -1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.930   0.345  -0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.650   0.139   0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.265  -0.588   1.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.994  -0.793   1.625  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.855  -0.349   0.807  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.108  -1.610   0.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.058  -1.247  -0.452  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.994  -0.356   0.291  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.215   0.003  -0.582  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.073   0.902   0.293  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.297   1.303  -0.490  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.444   1.418  -1.844  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.998   0.454  -1.936  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.927   1.995  -1.048  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.726  -0.004   0.557  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.949   0.528  -0.514  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.045  -0.975   2.066  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.773  -1.356   2.550  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.101   0.164  -0.128  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.190   0.342   1.380  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.173  -2.216   1.286  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.842  -2.188  -0.226  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.613  -2.172  -0.756  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.754  -0.763  -1.412  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.500   0.655   0.419  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.330  -0.789   1.233  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.849   0.583  -1.442  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.733  -0.905  -0.895  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.448   1.778   0.557  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.305   0.374   1.231  1.00  0.00           H  
HETATM   32  H20 UNL     1      -6.172   1.179   0.162  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.420   0.684  -1.389  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.215   2.366  -0.781  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33   34
END

HMDB0061818
     RDKit          3D
(E,Z)-2,4-Dodecadiene
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3533    1.0999   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.3449   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.1388    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.5876    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -0.7929    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.3495    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.6099    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.2466   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.3563    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.0026   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    0.9025    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    1.3026   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.4183   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.4543   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    1.9950   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.0036    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    0.5275   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -0.9746    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.3562    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.1644   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.3418    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.2162    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.1883   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.1719   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -0.7632   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.6553    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.7895    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    0.5835   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.9046   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    1.7776    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    0.3739    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    1.1787    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.6836   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    2.3659   -0.7809 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂

Average Molecular Weight

166.3031

Monoisotopic Molecular Weight

166.172150704

IUPAC Name

(2E,4Z)-dodeca-2,4-diene

Traditional Name

(2E,4Z)-dodeca-2,4-diene

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(/[H])CCCCCCC

InChI Identifier

InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5,7,9H,4,6,8,10-12H2,1-2H3/b5-3+,9-7-

InChI Key

NJMCFBIRFRIKSQ-PKWCJPJFSA-N

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkadienes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkadiene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061818)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00077 g/L	ALOGPS
logP	6.13	ALOGPS
logP	5.07	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.25 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.966	31661259
DarkChem	[M-H]-	142.29	31661259
DeepCCS	[M+H]+	153.043	30932474
DeepCCS	[M-H]-	150.646	30932474
DeepCCS	[M-2H]-	183.553	30932474
DeepCCS	[M+Na]+	158.955	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.3	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,Z)-2,4-Dodecadiene	[H]\C(C)=C(\[H])/C(/[H])=C(/[H])CCCCCCC	1555.3	Standard polar	33892256
(E,Z)-2,4-Dodecadiene	[H]\C(C)=C(\[H])/C(/[H])=C(/[H])CCCCCCC	1233.0	Standard non polar	33892256
(E,Z)-2,4-Dodecadiene	[H]\C(C)=C(\[H])/C(/[H])=C(/[H])CCCCCCC	1255.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E,Z)-2,4-Dodecadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc9-9300000000-65c3427a12f71cf3f05d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,Z)-2,4-Dodecadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,Z)-2,4-Dodecadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 10V, Positive-QTOF	splash10-014i-0900000000-5a8f3e52207c08388022	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 20V, Positive-QTOF	splash10-014i-6900000000-56cfd1813339a37a27e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 40V, Positive-QTOF	splash10-052f-9000000000-9252dd5f5e9704d89e23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 10V, Negative-QTOF	splash10-014i-0900000000-d6ce07c7324250c33ca6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 20V, Negative-QTOF	splash10-014i-0900000000-ca1510d566f501b16423	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 40V, Negative-QTOF	splash10-014i-8900000000-207b7016ef17391a3098	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 10V, Negative-QTOF	splash10-014i-0900000000-580765fd93e813896350	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 20V, Negative-QTOF	splash10-014i-0900000000-d37b8832571754efd1b8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 40V, Negative-QTOF	splash10-02t9-8900000000-fe845d1998185deb3d2d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 10V, Positive-QTOF	splash10-0a5a-9000000000-71428b30adf06e506197	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 20V, Positive-QTOF	splash10-0api-9000000000-b5c75f5993371134ad9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Dodecadiene 40V, Positive-QTOF	splash10-052f-9000000000-9973ae41979c15cfeb6a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365771

PDB ID

Not Available

ChEBI ID

88608

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohmura T, Masuda K, Takase I, Suginome M: Palladium-catalyzed silylene-1,3-diene [4 + 1] cycloaddition with use of (aminosilyl)boronic esters as synthetic equivalents of silylene. J Am Chem Soc. 2009 Nov 25;131(46):16624-5. doi: 10.1021/ja907170p. [PubMed:19919134 ]

Showing metabocard for (E,Z)-2,4-Dodecadiene (HMDB0061818)

MOL for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

3D MOL for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

3D SDF for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

3D-SDF for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

PDB for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

3D PDB for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

SMILES for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

INCHI for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

Structure for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

3D Structure for HMDB0061818 ((E,Z)-2,4-Dodecadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra