Mrv1572004191603422D          

 46 45  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   -1.5395    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 14  1  0  0  0  0
 41 15  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 16  1  0  0  0  0
 45 16  1  0  0  0  0
 46  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013009

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H5F29O/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h46H,1-2H2

> <INCHI_KEY>
ZDUOTHMDVYXZBS-UHFFFAOYSA-N

> <FORMULA>
C16H5F29O

> <MOLECULAR_WEIGHT>
764.169

> <EXACT_MASS>
763.987731508

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.678441805825784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecan-1-ol

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
9.815177575666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.763865248861187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.464685340148116

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.84720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Hexadecanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-

> <CAS>
60699-51-6

> <SYNONYMS>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecan-1-ol

> <TYPES>
PFAS

$$$$