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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:28:56 UTC

Update Date

2021-09-24 04:28:56 UTC

HMDB ID

HMDB0303768

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Casoxin D

Description

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane.

Structure

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

HMDB0303768
     RDKit          3D
Casoxin D
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.9080    1.5172   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.0430    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.0599    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.7518   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.7564   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -2.6172    0.3249 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -2.5610   -1.8900 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.5690   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9859   -1.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.9246   -0.8351 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.1979    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2061    1.5858 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -1.6096    0.3691 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.0411    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.2113    2.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.3274    2.0447 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.2880    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.7520   -0.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.2786    1.7086 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.4178    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.6697   -0.0102 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.3903    1.7505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.4546   -0.2418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.0914   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.9454    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.6830   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2464    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.4819    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.1176    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.4331   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END


  Mrv1533007131513542D          

 23 22  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  9  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303768

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3

> <INCHI_KEY>
INBRDFNDLUBSKE-UHFFFAOYSA-N

> <FORMULA>
C9H7F13O

> <MOLECULAR_WEIGHT>
378.133

> <EXACT_MASS>
378.028930964

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.958052139423433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.5037382059999995

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.586104062108191

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.86710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-isopropoxyhexane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303768
     RDKit          3D
Casoxin D
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.9080    1.5172   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.0430    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.0599    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.7518   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.7564   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -2.6172    0.3249 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -2.5610   -1.8900 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.5690   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9859   -1.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.9246   -0.8351 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.1979    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2061    1.5858 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -1.6096    0.3691 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.0411    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.2113    2.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.3274    2.0447 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.2880    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.7520   -0.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.2786    1.7086 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.4178    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.6697   -0.0102 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.3903    1.7505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.4546   -0.2418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.0914   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.9454    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.6830   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2464    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.4819    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.1176    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.4331   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.700  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       6.160  -1.540   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       6.160   1.540   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       4.620  -1.540   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       4.620   1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       7.700  -1.540   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       7.700   1.540   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      10.780  -0.000   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       9.240  -1.540   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       9.240   1.540   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2   23                                                  
CONECT    4    5    6   10   11                                             
CONECT    5    4    7   12   13                                             
CONECT    6    4    8   14   15                                             
CONECT    7    5    9   16   17                                             
CONECT    8    6   18   19   20                                             
CONECT    9    7   21   22   23                                             
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22    9                                                            
CONECT   23    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0303768
HETATM    1  C1  UNL     1      -1.908   1.517  -0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.200   0.043   0.052  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.738  -0.060   0.080  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.647  -0.752  -0.856  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.818  -1.756  -0.653  1.00  0.00           C  
HETATM    6  F1  UNL     1      -1.364  -2.617   0.325  1.00  0.00           F  
HETATM    7  F2  UNL     1      -0.950  -2.561  -1.890  1.00  0.00           F  
HETATM    8  C5  UNL     1       0.639  -1.569  -0.560  1.00  0.00           C  
HETATM    9  F3  UNL     1       1.118  -0.986  -1.754  1.00  0.00           F  
HETATM   10  F4  UNL     1       1.131  -2.925  -0.835  1.00  0.00           F  
HETATM   11  C6  UNL     1       1.367  -1.198   0.621  1.00  0.00           C  
HETATM   12  F5  UNL     1       1.067  -2.206   1.586  1.00  0.00           F  
HETATM   13  F6  UNL     1       2.746  -1.610   0.369  1.00  0.00           F  
HETATM   14  C7  UNL     1       1.455   0.041   1.319  1.00  0.00           C  
HETATM   15  F7  UNL     1       2.371  -0.211   2.408  1.00  0.00           F  
HETATM   16  F8  UNL     1       0.306   0.327   2.045  1.00  0.00           F  
HETATM   17  C8  UNL     1       1.953   1.288   0.736  1.00  0.00           C  
HETATM   18  F9  UNL     1       1.256   1.752  -0.369  1.00  0.00           F  
HETATM   19  F10 UNL     1       1.659   2.279   1.709  1.00  0.00           F  
HETATM   20  C9  UNL     1       3.444   1.418   0.550  1.00  0.00           C  
HETATM   21  F11 UNL     1       3.757   2.670  -0.010  1.00  0.00           F  
HETATM   22  F12 UNL     1       4.126   1.390   1.750  1.00  0.00           F  
HETATM   23  F13 UNL     1       4.009   0.455  -0.242  1.00  0.00           F  
HETATM   24  H1  UNL     1      -2.859   2.091  -0.202  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.390   1.945   0.779  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.334   1.683  -1.053  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.911  -0.246   1.078  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.046   0.482   0.999  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.048  -1.118   0.216  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.194   0.433  -0.775  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   16   17
CONECT   17   18   19   20
CONECT   20   21   22   23
END

HMDB0303768
     RDKit          3D
Casoxin D
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.9080    1.5172   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.0430    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.0599    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.7518   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.7564   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -2.6172    0.3249 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -2.5610   -1.8900 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.5690   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.9859   -1.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.9246   -0.8351 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.1979    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -2.2061    1.5858 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -1.6096    0.3691 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.0411    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.2113    2.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.3274    2.0447 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.2880    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.7520   -0.3690 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.2786    1.7086 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.4178    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.6697   -0.0102 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.3903    1.7505 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.4546   -0.2418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.0914   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    1.9454    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.6830   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.2464    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.4819    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.1176    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.4331   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₇F₁₃O

Average Molecular Weight

378.133

Monoisotopic Molecular Weight

378.028930964

IUPAC Name

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane

Traditional Name

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-isopropoxyhexane

CAS Registry Number

Not Available

SMILES

CC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3

InChI Key

INBRDFNDLUBSKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.09	ALOGPS
logP	5.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.87 m³·mol⁻¹	ChemAxon
Polarizability	19.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	168.603	32859911
AllCCS	[M+H-H2O]+	165.987	32859911
AllCCS	[M+Na]+	171.703	32859911
AllCCS	[M+NH4]+	171.013	32859911
AllCCS	[M-H]-	157.769	32859911
AllCCS	[M+Na-2H]-	157.317	32859911
AllCCS	[M+HCOO]-	156.943	32859911
DeepCCS	[M+H]+	181.256	30932474
DeepCCS	[M-H]-	178.898	30932474
DeepCCS	[M-2H]-	213.014	30932474
DeepCCS	[M+Na]+	188.697	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 10V, Positive-QTOF	splash10-0690-0309000000-61cf69f1f2224927f3a7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 20V, Positive-QTOF	splash10-00n0-0009000000-643ff875ca1260c62d15	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 40V, Positive-QTOF	splash10-014i-2900000000-524226774f36887f7da7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 10V, Negative-QTOF	splash10-014i-0902000000-ec5b0f42166a82a799c1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 20V, Negative-QTOF	splash10-0a4i-2009000000-71b720ae3759a11e5f98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 40V, Negative-QTOF	splash10-014i-0892000000-681bb03a57f9f97c8e59	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 10V, Positive-QTOF	splash10-004i-0009000000-18d37619588efc1245ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 20V, Positive-QTOF	splash10-004i-0009000000-cca6201b171824cd383b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 40V, Positive-QTOF	splash10-056r-0339000000-28e6171188135c681965	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 10V, Negative-QTOF	splash10-004i-0009000000-d600c9b214c93cddd8f9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 20V, Negative-QTOF	splash10-004i-0009000000-ea80f7193b3210db2e31	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casoxin D 40V, Negative-QTOF	splash10-01t9-0009000000-1c3e9421904e4c86a936	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021372

KNApSAcK ID

Not Available

Chemspider ID

2283950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3015907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Casoxin D (HMDB0303768)

MOL for HMDB0303768 (Casoxin D)

3D MOL for HMDB0303768 (Casoxin D)

3D SDF for HMDB0303768 (Casoxin D)

3D-SDF for HMDB0303768 (Casoxin D)

PDB for HMDB0303768 (Casoxin D)

3D PDB for HMDB0303768 (Casoxin D)

SMILES for HMDB0303768 (Casoxin D)

INCHI for HMDB0303768 (Casoxin D)

Structure for HMDB0303768 (Casoxin D)

3D Structure for HMDB0303768 (Casoxin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra