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Showing metabocard for 4,6-dimethyldodecane (HMDB0062598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:37:35 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062598
Secondary Accession Numbers
  • HMDB62598
Metabolite Identification
Common Name4,6-dimethyldodecane
Description4,6-dimethyldodecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4,6-dimethyldodecane is considered to be a hydrocarbon lipid molecule. 4,6-dimethyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062598 (4,6-dimethyldodecane)


  Mrv1533004171521292D          

 14 13  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062598 (4,6-dimethyldodecane)

HMDB0062598
     RDKit          3D
4,6-dimethyldodecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    4.9237    1.0839    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.1047   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.1746   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.6507   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -1.7665    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.3823    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.2246    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6883    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.0087    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.3107   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.5586   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.4957   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.8161   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.9882   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.8858   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    0.7456    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    1.5395    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.4960   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.1216   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -1.5967    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -2.0230   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    0.2301    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.3054   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -2.5944   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -2.1499    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.2580    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -1.2096   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.6637    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.0302    3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.7111    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.7432    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.9165    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8142    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.5160   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.4363   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.6551   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    1.5388   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.2916    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.4764    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.7347   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.0033   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    2.0760   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    0.4963   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    0.5475   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END
Download

3D SDF for HMDB0062598 (4,6-dimethyldodecane)


  Mrv1533004171521292D          

 14 13  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062598

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)CC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3

> <INCHI_KEY>
FNUQJWPIADDMRS-UHFFFAOYSA-N

> <FORMULA>
C14H30

> <MOLECULAR_WEIGHT>
198.394

> <EXACT_MASS>
198.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
28.087150916221418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dimethyldodecane

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.372588075333333

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.11139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyldodecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062598 (4,6-dimethyldodecane)

HMDB0062598
     RDKit          3D
4,6-dimethyldodecane
 44 43  0  0  0  0  0  0  0  0999 V2000
    4.9237    1.0839    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.1047   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.1746   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.6507   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -1.7665    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.3823    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.2246    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6883    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.0087    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.3107   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.5586   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.4957   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.8161   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    0.9882   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.8858   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    0.7456    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    1.5395    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.4960   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    0.1216   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -1.5967    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -2.0230   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    0.2301    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.3054   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -2.5944   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -2.1499    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -2.2580    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -1.2096   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.6637    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.0302    3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.7111    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.7432    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.9165    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8142    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.5160   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.4363   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.6551   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    1.5388   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.2916    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.4764    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    1.7347   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.0033   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    2.0760   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953    0.4963   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    0.5475   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END
Download

PDB for HMDB0062598 (4,6-dimethyldodecane)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0062598 (4,6-dimethyldodecane)

COMPND    HMDB0062598
HETATM    1  C1  UNL     1       4.924   1.084   0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.005  -0.105  -0.852  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.026  -1.175  -0.398  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.605  -0.651  -0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.709  -1.767   0.049  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.255  -1.382   0.084  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.021  -0.225   1.014  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.427  -0.688   2.408  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.494  -0.009   1.084  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.136   0.311  -0.234  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.597   1.559  -0.873  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.630   0.496  -0.064  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.304   0.816  -1.360  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.777   0.988  -1.134  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.292   1.886  -0.341  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.617   0.746   1.077  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.944   1.540   0.199  1.00  0.00           H  
HETATM   18  H4  UNL     1       6.039  -0.496  -0.788  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.799   0.122  -1.900  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.293  -1.597   0.593  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.149  -2.023  -1.127  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.582   0.230   0.249  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.364  -0.305  -1.430  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.807  -2.594  -0.684  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.064  -2.150   1.013  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.303  -2.258   0.476  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.092  -1.210  -0.947  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.564   0.664   0.788  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.047  -0.030   3.183  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.029  -1.711   2.628  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.513  -0.743   2.492  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.993  -0.917   1.483  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.769   0.814   1.790  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.010  -0.516  -0.971  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.145   2.436  -0.465  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.503   1.655  -0.811  1.00  0.00           H  
HETATM   37  H23 UNL     1      -1.845   1.539  -1.966  1.00  0.00           H  
HETATM   38  H24 UNL     1      -3.845   1.292   0.680  1.00  0.00           H  
HETATM   39  H25 UNL     1      -4.047  -0.476   0.295  1.00  0.00           H  
HETATM   40  H26 UNL     1      -3.874   1.735  -1.835  1.00  0.00           H  
HETATM   41  H27 UNL     1      -4.144  -0.003  -2.094  1.00  0.00           H  
HETATM   42  H28 UNL     1      -5.989   2.076  -1.065  1.00  0.00           H  
HETATM   43  H29 UNL     1      -6.395   0.496  -1.912  1.00  0.00           H  
HETATM   44  H30 UNL     1      -6.048   0.548  -0.159  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   28
CONECT    8   29   30   31
CONECT    9   10   32   33
CONECT   10   11   12   34
CONECT   11   35   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42   43   44
END
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SMILES for HMDB0062598 (4,6-dimethyldodecane)

CCCCCCC(C)CC(C)CCC
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INCHI for HMDB0062598 (4,6-dimethyldodecane)

InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H30
Average Molecular Weight198.394
Monoisotopic Molecular Weight198.234750966
IUPAC Name4,6-dimethyldodecane
Traditional Name4,6-dimethyldodecane
CAS Registry NumberNot Available
SMILES
CCCCCCC(C)CC(C)CCC
InChI Identifier
InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
InChI KeyFNUQJWPIADDMRS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.2e-05 g/lALOGPS
LogP7.72ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.72ALOGPS
logP6.37ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity66.11 m³·mol⁻¹ChemAxon
Polarizability28.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.88331661259
DarkChem[M-H]-150.51931661259
DeepCCS[M+H]+158.83930932474
DeepCCS[M-H]-154.8730932474
DeepCCS[M-2H]-192.66930932474
DeepCCS[M+Na]+168.33330932474
AllCCS[M+H]+159.232859911
AllCCS[M+H-H2O]+155.632859911
AllCCS[M+NH4]+162.532859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-160.832859911
AllCCS[M+Na-2H]-162.532859911
AllCCS[M+HCOO]-164.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1279.2Standard polar33892256
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1297.1Standard non polar33892256
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1297.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-6900000000-aa169abdebe0fbc614512017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane 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 - 4,6-dimethyldodecane 10V, Positive-QTOFsplash10-0002-0900000000-4859c49e45342cf071572017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Positive-QTOFsplash10-002k-6900000000-d9c437d8eeb9763941fe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Positive-QTOFsplash10-0596-9100000000-45109f01b5b55ebd534e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Negative-QTOFsplash10-0002-0900000000-c04b647f61047160f5302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Negative-QTOFsplash10-0002-0900000000-1211f3781bfdd12703be2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Negative-QTOFsplash10-02cs-2900000000-9c9497bc9b517ab835372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Positive-QTOFsplash10-0229-9400000000-72d4bf9b9c9b01a2b1402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Positive-QTOFsplash10-074u-9100000000-f9655c13ca83f8b8d2c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Positive-QTOFsplash10-052f-9000000000-603ec5553108f0a46e702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Negative-QTOFsplash10-0002-0900000000-2459d0be08396d14ee462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Negative-QTOFsplash10-004j-2900000000-d42b543a7bb92b5489eb2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound545627
PDB IDNot Available
ChEBI ID84249
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 ReferencesNot Available