Mrv1652306031607452D          

 44 43  0  0  0  0            999 V2000
    0.5230    1.1270    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
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.0789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.4914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.9039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    4.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    4.7289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    5.1414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    5.9664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    6.3789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  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 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 17  1  0  0  0  0
 42 17  1  0  0  0  0
 43  5  2  0  0  0  0
 44  4  1  0  0  0  0
 44  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011911

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(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)CCOC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H7F25O2/c1-2-5(43)44-4-3-6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h2H,1,3-4H2

> <INCHI_KEY>
SWTZSHBOMGAQKX-UHFFFAOYSA-N

> <FORMULA>
C17H7F25O2

> <MOLECULAR_WEIGHT>
718.201

> <EXACT_MASS>
718.00468354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.729480931897484

> <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 prop-2-enoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
9.844643897666668

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.780661254019047

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.31040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-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 prop-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 prop-2-enoate

> <CAS>
34395-24-9

> <SYNONYMS>
1,1,2,2-Tetrahydroperfluorotetradecyl acrylate

> <TYPES>
PFAS

$$$$