Mrv1572004221604332D          

 21 18  0  0  0  0            999 V2000
   -2.7280   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6305    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430   -1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    0.2858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2733    0.4125    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  CHG  3  10  -1  20  -1  21   2
M  END
> <DATABASE_ID>
CHEM011144

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ba++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

> <INCHI_KEY>
VJFFDDQGMMQGTQ-UHFFFAOYSA-L

> <FORMULA>
C16H30BaO4

> <MOLECULAR_WEIGHT>
423.739

> <EXACT_MASS>
424.119656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
16.571430203732113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
barium(2+) ion bis(2-ethylhexanoate)

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144522018593806

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.0862

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion bis(2-ethylhexanoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexanoic acid, 2-ethyl-, barium salt

> <CAS>
2457-01-4

> <SYNONYMS>
Barium bis(2-ethylhexanoate); barium(2+) ion bis(2-ethylhexanoate)

$$$$