Mrv1652306031607472D          

 30 29  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    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
   -2.6664   -0.9355    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    0.6375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    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  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  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  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 10  1  0  0  0  0
 26  2  2  0  0  0  0
 27  3  2  0  0  0  0
 28  1  1  0  0  0  0
 28  3  1  0  0  0  0
 29  5  1  0  0  0  0
 29 10  1  0  0  0  0
 30  6  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014609

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H3F15O5/c1-28-3(27)4(12,13)9(22,23)30-6(15,8(19,20)21)10(24,25)29-5(14,2(11)26)7(16,17)18/h1H3

> <INCHI_KEY>
JOMJXRTUQWIHQD-UHFFFAOYSA-N

> <FORMULA>
C10H3F15O5

> <MOLECULAR_WEIGHT>
488.105

> <EXACT_MASS>
487.974095642

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.060915143415304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.601872204999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.628347533743561

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
56.729800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester

> <CAS>
69116-73-0

> <SYNONYMS>
Methyl perfluoro(8-(fluoroformyl)-5-methyl-4,7-dioxanonanoate)

$$$$