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Showing metabocard for (E)-3-Dodecene (HMDB0061821)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:15 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061821
Secondary Accession Numbers
  • HMDB61821
Metabolite Identification
Common Name(E)-3-Dodecene
Description(E)-3-Dodecene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (E)-3-Dodecene is possibly neutral.
Structure
Data?1563866235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061821 ((E)-3-Dodecene)


  Mrv0541 10081412312D          

 14 13  0  0  0  0            999 V2000
    3.2408   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -3.0789    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
    2.5263   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.4289    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  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  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  5  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061821 ((E)-3-Dodecene)

HMDB0061821
     RDKit          3D
(E)-3-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.8505   -0.2049   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    0.3745    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.4671   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.1805    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.0645    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.5277    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.6790    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.6650    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -0.5237    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.3831   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    0.4953   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -0.8918   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -0.0475   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    0.2745   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -1.2799   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.4188    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.2114    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.0786   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.7683    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    0.5665   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.0976    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1214    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.5358    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    1.1971    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3405    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.4019    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.0718   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.4980    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.0207    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.0050   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.4210   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    1.1069   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9386    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.4919   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -1.4309   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -0.8385   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0061821 ((E)-3-Dodecene)


  Mrv0541 10081412312D          

 14 13  0  0  0  0            999 V2000
    3.2408   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -3.0789    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
    2.5263   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.4289    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  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  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  5  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061821

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5+

> <INCHI_KEY>
WLTSXAIICPDFKI-FNORWQNLSA-N

> <FORMULA>
C12H24

> <MOLECULAR_WEIGHT>
168.319

> <EXACT_MASS>
168.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.910445424343386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-dodec-3-ene

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.436628226

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
58.130799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-dodec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061821 ((E)-3-Dodecene)

HMDB0061821
     RDKit          3D
(E)-3-Dodecene
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.8505   -0.2049   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    0.3745    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.4671   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.1805    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.0645    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.5277    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.6790    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.6650    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -0.5237    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.3831   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    0.4953   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -0.8918   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -0.0475   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    0.2745   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -1.2799   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.4188    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -0.2114    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.0786   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.7683    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    0.5665   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.0976    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1214    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.5358    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168    1.1971    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3405    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.4019    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.0718   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.4980    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.0207    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.0050   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.4210   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    1.1069   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9386    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.4919   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -1.4309   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -0.8385   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

PDB for HMDB0061821 ((E)-3-Dodecene)

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       6.049  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.049  -5.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.716  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.716  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.048  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       3.382  -5.747   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       6.049  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7   13                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   14                                                  
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    5                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0061821 ((E)-3-Dodecene)

COMPND    HMDB0061821
HETATM    1  C1  UNL     1       5.850  -0.205  -1.191  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.170   0.375   0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.712   0.467  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.837  -0.181   0.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.373  -0.065   0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.720   0.528   1.445  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.762   0.679   1.172  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.362  -0.665   0.881  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.841  -0.524   0.661  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.092   0.383  -0.516  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.605   0.495  -0.751  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.122  -0.892  -1.029  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.291  -0.047  -2.134  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.855   0.274  -1.264  1.00  0.00           H  
HETATM   15  H3  UNL     1       6.032  -1.280  -0.985  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.512   1.419   0.246  1.00  0.00           H  
HETATM   17  H5  UNL     1       5.387  -0.211   0.931  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.394   1.079  -1.084  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.212  -0.768   1.329  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.176   0.566  -0.643  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.001  -1.098   0.074  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.841  -0.121   2.342  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.103   1.536   1.681  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.217   1.197   2.013  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.899   1.340   0.282  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.153  -1.402   1.704  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.966  -1.072  -0.100  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.356  -1.498   0.553  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.229  -0.021   1.598  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.649   0.005  -1.446  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.724   1.421  -0.363  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.755   1.107  -1.650  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.017   0.939   0.168  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.284  -1.492  -0.113  1.00  0.00           H  
HETATM   35  H23 UNL     1      -4.363  -1.431  -1.635  1.00  0.00           H  
HETATM   36  H24 UNL     1      -6.072  -0.839  -1.625  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34   35   36
END
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SMILES for HMDB0061821 ((E)-3-Dodecene)

[H]\C(CC)=C(\[H])CCCCCCCC
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INCHI for HMDB0061821 ((E)-3-Dodecene)

InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H24
Average Molecular Weight168.319
Monoisotopic Molecular Weight168.187800768
IUPAC Name(3E)-dodec-3-ene
Traditional Name(3E)-dodec-3-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5+
InChI KeyWLTSXAIICPDFKI-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00037 g/LALOGPS
logP6.28ALOGPS
logP5.44ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.13 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.45931661259
DarkChem[M-H]-143.37931661259
DeepCCS[M+H]+152.57430932474
DeepCCS[M-H]-150.21630932474
DeepCCS[M-2H]-184.59830932474
DeepCCS[M+Na]+159.28530932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-153.032859911
AllCCS[M+HCOO]-155.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3-Dodecene[H]\C(CC)=C(\[H])CCCCCCCC1369.9Standard polar33892256
(E)-3-Dodecene[H]\C(CC)=C(\[H])CCCCCCCC1202.1Standard non polar33892256
(E)-3-Dodecene[H]\C(CC)=C(\[H])CCCCCCCC1215.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Dodecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9300000000-39ed744ad3d971abd0fa2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Dodecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Dodecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 10V, Positive-QTOFsplash10-014i-0900000000-94b2eadd8df4f52fc8e22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 20V, Positive-QTOFsplash10-014i-4900000000-99a9edf82aef26cccd402017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 40V, Positive-QTOFsplash10-052f-9000000000-50a5eaf1a6b898bbc1e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 10V, Negative-QTOFsplash10-014i-0900000000-78d77b5c674605ab25fb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 20V, Negative-QTOFsplash10-014i-0900000000-065288fbe79f5ba161f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 40V, Negative-QTOFsplash10-014i-8900000000-9261fe162ff877db3a652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 10V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 20V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 40V, Negative-QTOFsplash10-016r-8900000000-0d78bb2a877a1bc8b7952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 10V, Positive-QTOFsplash10-05n0-9100000000-ac1eb5fd8776a41ddfe12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 20V, Positive-QTOFsplash10-0a4r-9000000000-56fac36c910cc7b3571b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Dodecene 40V, Positive-QTOFsplash10-052f-9000000000-9c72595a9290fb438ef62021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 Compound5362826
PDB IDNot Available
ChEBI ID88589
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sun YL, Huang LQ, Pelosi P, Wang CZ: Expression in antennae and reproductive organs suggests a dual role of an odorant-binding protein in two sibling Helicoverpa species. PLoS One. 2012;7(1):e30040. doi: 10.1371/journal.pone.0030040. Epub 2012 Jan 23. [PubMed:22291900 ]
  2. Chen JJ, Huang YC, Chen YC, Huang YT, Wang SW, Peng CY, Teng CM, Chen IS: Cytotoxic amides from Piper sintenense. Planta Med. 2002 Nov;68(11):980-5. [PubMed:12451487 ]
  3. Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]
  4. Filipiak W, Sponring A, Baur MM, Filipiak A, Ager C, Wiesenhofer H, Nagl M, Troppmair J, Amann A: Molecular analysis of volatile metabolites released specifically by Staphylococcus aureus and Pseudomonas aeruginosa. BMC Microbiol. 2012 Jun 20;12:113. doi: 10.1186/1471-2180-12-113. [PubMed:22716902 ]
  5. Date P, Dweck HK, Stensmyr MC, Shann J, Hansson BS, Rollmann SM: Divergence in olfactory host plant preference in D. mojavensis in response to cactus host use. PLoS One. 2013 Jul 25;8(7):e70027. doi: 10.1371/journal.pone.0070027. Print 2013. [PubMed:23936137 ]