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Showing metabocard for 1-iodo-2-methylundecane (HMDB0062727)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:54:24 UTC
Update Date2022-03-07 03:17:58 UTC
HMDB IDHMDB0062727
Secondary Accession Numbers
  • HMDB62727
Metabolite Identification
Common Name1-iodo-2-methylundecane
Description1-iodo-2-methylundecane belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom. 1-iodo-2-methylundecane is possibly neutral.
Structure
Data?1563866352
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062727 (1-iodo-2-methylundecane)


  Mrv1652303231706542D          

 13 12  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
    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
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    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 I   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
  8  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
M  END
Download

3D MOL for HMDB0062727 (1-iodo-2-methylundecane)

HMDB0062727
     RDKit          3D
1-iodo-2-methylundecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8555   -0.9713    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.3781   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.3219   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -0.6186   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2317    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.1366    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    1.2927   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.3945    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.6542   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.1829   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.6554   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.1844    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -0.9796    1.0899 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -0.8392    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.6230   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -1.4380    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    1.1026   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.8372    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    1.3306   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.0290   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.5516   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.6730   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.0148    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.1841    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    1.4392    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    1.9026    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    2.3568    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.1796   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.6438    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.5882    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.7141   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.4672   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    0.0539   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.8498   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -2.0210    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -2.1661   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    1.2456    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    0.0352    1.6234 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

3D SDF for HMDB0062727 (1-iodo-2-methylundecane)


  Mrv1652303231706542D          

 13 12  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
    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
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    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 I   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
  8  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
M  END
> <DATABASE_ID>
HMDB0062727

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)CI

> <INCHI_IDENTIFIER>
InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3

> <INCHI_KEY>
RTWBFGUVCAVDFO-UHFFFAOYSA-N

> <FORMULA>
C12H25I

> <MOLECULAR_WEIGHT>
296.236

> <EXACT_MASS>
296.1001

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74453510825896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-iodo-2-methylundecane

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.252640270333334

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.0967

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-iodo-2-methylundecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062727 (1-iodo-2-methylundecane)

HMDB0062727
     RDKit          3D
1-iodo-2-methylundecane
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8555   -0.9713    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.3781   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.3219   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -0.6186   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2317    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.1366    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    1.2927   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.3945    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.6542   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.1829   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.6554   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.1844    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -0.9796    1.0899 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   -0.8392    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.6230   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -1.4380    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    1.1026   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.8372    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    1.3306   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.0290   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.5516   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.6730   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.0148    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.1841    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    1.4392    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    1.9026    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    2.3568    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.1796   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.6438    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.5882    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.7141   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.4672   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    0.0539   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.8498   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -2.0210    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -2.1661   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    1.2456    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    0.0352    1.6234 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

PDB for HMDB0062727 (1-iodo-2-methylundecane)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         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      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   7.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  I   UNK     0      21.243   6.105   0.000  0.00  0.00           I+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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0062727 (1-iodo-2-methylundecane)

COMPND    HMDB0062727
HETATM    1  C1  UNL     1       4.855  -0.971   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.196   0.378  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.990   0.322  -0.964  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.932  -0.619  -0.461  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.429  -0.232   0.909  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.840   1.137   0.869  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.309   1.293  -0.066  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.477   0.394   0.248  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.546   0.654  -0.758  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.782  -0.183  -0.563  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.515  -1.655  -0.645  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.438   0.184   0.775  1.00  0.00           C  
HETATM   13  I1  UNL     1      -6.196  -0.980   1.090  1.00  0.00           I  
HETATM   14  H1  UNL     1       5.949  -0.839   0.124  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.628  -1.623  -0.804  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.483  -1.438   1.000  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.909   1.103  -0.560  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.915   0.837   0.879  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.559   1.331  -1.065  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.313   0.029  -2.004  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.059  -0.552  -1.152  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.283  -1.673  -0.472  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.731  -1.015   1.230  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.311  -0.184   1.609  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.468   1.439   1.893  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.603   1.903   0.629  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.673   2.357   0.047  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.014   1.180  -1.114  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.099  -0.644   0.244  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.846   0.588   1.276  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.836   1.714  -0.713  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.188   0.467  -1.791  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.549   0.054  -1.330  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.036  -1.850  -1.624  1.00  0.00           H  
HETATM   35  H22 UNL     1      -2.907  -2.021   0.206  1.00  0.00           H  
HETATM   36  H23 UNL     1      -4.512  -2.166  -0.694  1.00  0.00           H  
HETATM   37  H24 UNL     1      -4.756   1.246   0.755  1.00  0.00           H  
HETATM   38  H25 UNL     1      -3.774   0.035   1.623  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13   37   38
END
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SMILES for HMDB0062727 (1-iodo-2-methylundecane)

CCCCCCCCCC(C)CI
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INCHI for HMDB0062727 (1-iodo-2-methylundecane)

InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H25I
Average Molecular Weight296.236
Monoisotopic Molecular Weight296.1001
IUPAC Name1-iodo-2-methylundecane
Traditional Name1-iodo-2-methylundecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)CI
InChI Identifier
InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3
InChI KeyRTWBFGUVCAVDFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganoiodides
Sub ClassNot Available
Direct ParentOrganoiodides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organoiodide
  • Alkyl iodide
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00017 g/lALOGPS
LogP6.78ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.78ALOGPS
logP6.25ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity70.1 m³·mol⁻¹ChemAxon
Polarizability29.74 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
DeepCCS[M+H]+161.19730932474
DeepCCS[M-H]-157.32430932474
DeepCCS[M-2H]-194.93130932474
DeepCCS[M+Na]+170.59430932474
AllCCS[M+H]+170.032859911
AllCCS[M+H-H2O]+166.932859911
AllCCS[M+NH4]+173.032859911
AllCCS[M+Na]+173.832859911
AllCCS[M-H]-173.532859911
AllCCS[M+Na-2H]-175.832859911
AllCCS[M+HCOO]-178.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-iodo-2-methylundecaneCCCCCCCCCC(C)CI1841.5Standard polar33892256
1-iodo-2-methylundecaneCCCCCCCCCC(C)CI1550.5Standard non polar33892256
1-iodo-2-methylundecaneCCCCCCCCCC(C)CI1595.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-iodo-2-methylundecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0075-9610000000-65c679bc8d2d925d374b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-iodo-2-methylundecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-iodo-2-methylundecane 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 - 1-iodo-2-methylundecane 10V, Positive-QTOFsplash10-0002-0290000000-a47cff530c20478f6e322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 20V, Positive-QTOFsplash10-0002-4690000000-94136158a471bf3fd1d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 40V, Positive-QTOFsplash10-052f-9200000000-391d00d1a12bbfdeddf02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 10V, Negative-QTOFsplash10-0002-0090000000-95c74421846e338dbfaf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 20V, Negative-QTOFsplash10-0002-0290000000-b3611415d42f4c10636d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 40V, Negative-QTOFsplash10-0gba-6910000000-057ec142c95ad502bc1b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 10V, Negative-QTOFsplash10-0002-0090000000-5f3644c70cb5e7d916012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 20V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 40V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 10V, Positive-QTOFsplash10-0002-8590000000-0eb07df5a65aba0ee9652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 20V, Positive-QTOFsplash10-0a4i-9000000000-ad6f69d270cff709c9602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-iodo-2-methylundecane 40V, Positive-QTOFsplash10-052f-9000000000-fd50dbe3946c5aca02f02021-09-25Wishart 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 Compound545590
PDB IDNot Available
ChEBI ID84222
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