Mrv1652306031607442D          

 21 20  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
   -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
   -4.8099   -2.7770    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
    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  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  2  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044125

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h1,3-4H2,2H3

> <INCHI_KEY>
TYNRPOFACABVSI-UHFFFAOYSA-N

> <FORMULA>
C10H9F9O2

> <MOLECULAR_WEIGHT>
332.166

> <EXACT_MASS>
332.045882997

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.412913985586968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.635052672333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832735300597696

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.32350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3,4,4,5,5,6,6,6-Nonafluorohexyl methacrylate

> <CAS>
1799-84-4

$$$$