Mrv1652306031607452D          

 45 44  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8112   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -3.0789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -3.9039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -4.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -4.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -5.1414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9697   -5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5092   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842   -5.9664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2237   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3987   -6.3789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  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 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 18  1  0  0  0  0
 43 18  1  0  0  0  0
 44  6  2  0  0  0  0
 45  4  1  0  0  0  0
 45  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044128

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)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)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H9F25O2/c1-5(2)6(44)45-4-3-7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)43/h1,3-4H2,2H3

> <INCHI_KEY>
LFEGLDRNIDJMKB-UHFFFAOYSA-N

> <FORMULA>
C18H9F25O2

> <MOLECULAR_WEIGHT>
732.228

> <EXACT_MASS>
732.020333605

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76862923171137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
10.240194387

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832735300475483

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
87.66750000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl methacrylate

> <CAS>
6014-75-1

> <TYPES>
PFAS

$$$$