Mrv1652306031607422D          

 15 14  0  0  0  0            999 V2000
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    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
    3.3000   -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
    2.8875   -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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.6039    0.0000 Cl  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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  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  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013299

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3

> <INCHI_KEY>
POFHGKISWXYKLB-UHFFFAOYSA-N

> <FORMULA>
C9H14Cl4O2

> <MOLECULAR_WEIGHT>
296.01

> <EXACT_MASS>
293.9747905

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.631583702480647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.468251556666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.030471765755613

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.56660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester

> <CAS>
64667-33-0

> <SYNONYMS>
Methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

$$$$