Mrv1572004191602352D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    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
    0.5230    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009156

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
XUPXMIAWKPTZLZ-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.188

> <EXACT_MASS>
114.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.963711903626148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexan-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.982972081666667

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.610083325200762

> <JCHEM_PKA_STRONGEST_BASIC>
-7.276881736234868

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.572300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexanone, 4-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propanoic acid, 3,3'-thiobis-, ditridecyl ester

> <CAS>
10595-72-9

> <SYNONYMS>
Di(tridecyl) thiodipropionate

$$$$