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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:02 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030790

Secondary Accession Numbers

HMDB30790

Metabolite Identification

Common Name

6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene

Description

6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene, also known as 5-(4,4-dimethyl-5-hexenyl)-1,3-benzodioxole, 9CI, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene.

Structure

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

HMDB0030790
     RDKit          3D
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9733   -0.7786    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2585    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.0621   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.1999   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.2860   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.0509    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.1689    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.2847   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.6028   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.0417   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.5727   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.3209    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    0.7343    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.6456    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.2526    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.7966   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -1.7780    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -0.6324    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    1.2528    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.0575   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.2121   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -1.3229   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    2.0310   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.8295   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.0085   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.0215    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7039    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2086    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.1611    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.8105    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.8262   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.9669   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.7311   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.4456    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.0797   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -0.0498    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
M  END


  Mrv0541 05061305302D          

 17 18  0  0  0  0            999 V2000
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030790

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-4-15(2,3)9-5-6-12-7-8-13-14(10-12)17-11-16-13/h4,7-8,10H,1,5-6,9,11H2,2-3H3

> <INCHI_KEY>
IHMNTQCUAJQGEX-UHFFFAOYSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12567523386031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4,4-dimethylhex-5-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.615822228000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.73678777681267

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
68.93890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4,4-dimethylhex-5-en-1-yl)-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030790
     RDKit          3D
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9733   -0.7786    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2585    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.0621   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.1999   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.2860   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.0509    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.1689    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.2847   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.6028   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.0417   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.5727   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.3209    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    0.7343    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.6456    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.2526    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.7966   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -1.7780    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -0.6324    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    1.2528    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.0575   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.2121   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -1.3229   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    2.0310   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.8295   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.0085   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.0215    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7039    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2086    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.1611    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.8105    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.8262   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.9669   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.7311   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.4456    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.0797   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -0.0498    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.019   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.559  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    1   15                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9    5   15                                                       
CONECT   10   12   14                                                       
CONECT   11   16   17                                                       
CONECT   12    6    7   10                                                  
CONECT   13    8   14   16                                                  
CONECT   14   10   13   17                                                  
CONECT   15    2    3    4    9                                             
CONECT   16   11   13                                                       
CONECT   17   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0030790
HETATM    1  C1  UNL     1      -4.973  -0.779   0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.242   0.258   0.588  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.873   0.062  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.944  -1.200  -0.830  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.629   1.286  -0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.859   0.051   1.045  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.442  -0.169   0.720  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.259   0.785  -0.173  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.690   0.285  -0.270  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.069  -0.603  -1.241  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.397  -1.042  -1.300  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.320  -0.573  -0.372  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.925   0.321   0.601  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.614   0.734   0.634  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.020   0.646   1.412  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.174   0.253   0.655  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.673  -0.797  -0.153  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.574  -1.778   0.704  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.952  -0.632   1.349  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.586   1.253   0.760  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.743  -2.057  -0.148  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.261  -1.212  -1.705  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.974  -1.323  -1.204  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.975   2.031  -0.455  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.621   1.830  -1.024  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.295   1.008  -1.931  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.902   1.021   1.647  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.177  -0.704   1.834  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.242  -1.209   0.323  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.151  -0.161   1.698  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.272   1.810   0.240  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.116   0.826  -1.209  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.348  -0.967  -1.963  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.699  -1.731  -2.052  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.328   1.446   1.419  1.00  0.00           H  
HETATM   36  H19 UNL     1       6.443   1.080  -0.050  1.00  0.00           H  
HETATM   37  H20 UNL     1       6.999  -0.050   1.303  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    5    6
CONECT    4   21   22   23
CONECT    5   24   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   35
CONECT   15   16
CONECT   16   17   36   37
END

HMDB0030790
     RDKit          3D
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.9733   -0.7786    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2585    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.0621   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.1999   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.2860   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.0509    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.1689    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.2847   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.6028   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.0417   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.5727   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.3209    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    0.7343    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.6456    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.2526    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.7966   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -1.7780    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -0.6324    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    1.2528    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.0575   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -1.2121   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -1.3229   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    2.0310   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.8295   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.0085   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.0215    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.7039    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2086    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.1611    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.8105    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.8262   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.9669   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.7311   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.4456    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.0797   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -0.0498    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(4,4-Dimethyl-5-hexenyl)-1,3-benzodioxole, 9ci	HMDB

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

IUPAC Name

5-(4,4-dimethylhex-5-en-1-yl)-2H-1,3-benzodioxole

Traditional Name

5-(4,4-dimethylhex-5-en-1-yl)-2H-1,3-benzodioxole

CAS Registry Number

30310-56-6

SMILES

CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C

InChI Identifier

InChI=1S/C15H20O2/c1-4-15(2,3)9-5-6-12-7-8-13-14(10-12)17-11-16-13/h4,7-8,10H,1,5-6,9,11H2,2-3H3

InChI Key

IHMNTQCUAJQGEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030790)
Cell membrane (HMDB: HMDB0030790)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030790)

Source

Endogenous

Endogenous (HMDB: HMDB0030790)

Plant

Plant (HMDB: HMDB0030790)

Exogenous

Food

Food (HMDB: HMDB0030790)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030790)

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	0.33 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.62	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.94 m³·mol⁻¹	ChemAxon
Polarizability	27.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	156.628	31661259
DarkChem	[M-H]-	154.739	31661259
DeepCCS	[M+H]+	153.509	30932474
DeepCCS	[M-H]-	151.151	30932474
DeepCCS	[M-2H]-	184.19	30932474
DeepCCS	[M+Na]+	159.602	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.72 minutes	32390414
Predicted by Siyang on May 30, 2022	19.927 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2615.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	666.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	407.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	836.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	912.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1766.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1802.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	523.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	568.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene	CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C	2359.3	Standard polar	33892256
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene	CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C	1725.6	Standard non polar	33892256
6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene	CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C	1721.3	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 - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-9620000000-c715c4af0c4c5cc38ded	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 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 - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 10V, Positive-QTOF	splash10-001i-0190000000-e0ed66ac0c5be0b73adc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 20V, Positive-QTOF	splash10-00lr-6590000000-8dfa0eb94de395c25371	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 40V, Positive-QTOF	splash10-014i-9300000000-e3fd7732a748920c59b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 10V, Negative-QTOF	splash10-001i-0090000000-5159fbb6b45925ae8a2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 20V, Negative-QTOF	splash10-001i-0190000000-57ab904d9c44f2600168	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 40V, Negative-QTOF	splash10-05o0-6960000000-22767faa98d3f6d90634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 10V, Negative-QTOF	splash10-001i-0090000000-403b175a8d75af9b9dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 20V, Negative-QTOF	splash10-001i-0090000000-1a3588101695cf0fef94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 40V, Negative-QTOF	splash10-053s-1900000000-4e98037179f9377bab8e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 10V, Positive-QTOF	splash10-001i-0290000000-addd22d19d482c7763eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 20V, Positive-QTOF	splash10-0080-1970000000-4b6e3372982b28af4823	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene 40V, Positive-QTOF	splash10-00mo-9310000000-6a43cc415ce453a7f8da	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002730

KNApSAcK ID

Not Available

Chemspider ID

30776853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71361317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene (HMDB0030790)

MOL for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

3D MOL for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

3D SDF for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

3D-SDF for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

PDB for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

3D PDB for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

SMILES for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

INCHI for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

Structure for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

3D Structure for HMDB0030790 (6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra