Mrv1652306031607442D          

 39 38  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
   -0.4125   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -8.5737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -7.4467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
  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  7  1  0  0  0  0
 18  7  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 10  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 16  1  0  0  0  0
 37 16  1  0  0  0  0
 38  6  2  0  0  0  0
 39  4  1  0  0  0  0
 39  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010936

> <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)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H9F21O2/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3

> <INCHI_KEY>
FQHLOOOXLDQLPF-UHFFFAOYSA-N

> <FORMULA>
C16H9F21O2

> <MOLECULAR_WEIGHT>
632.212

> <EXACT_MASS>
632.026720953

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39196081830181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
8.838908958333334

> <ALOGPS_LOGS>
-4.44

> <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>
78.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 2-methylprop-2-enoate

> <CAS>
2144-54-9

> <SYNONYMS>
2-(Perfluorodecyl)ethyl methacrylate

> <TYPES>
PFAS

$$$$