Mrv0541 02241219582D          

 21 18  0  0  0  0            999 V2000
   -3.0302    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.4123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9720    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.6733    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -3.1126   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.6491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  3   9  -1  11   2  20  -1
M  END
> <DATABASE_ID>
CHEM006350

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mg++].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O

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

> <INCHI_KEY>
HPBJPFJVNDHMEG-UHFFFAOYSA-L

> <FORMULA>
C16H30MgO4

> <MOLECULAR_WEIGHT>
310.712

> <EXACT_MASS>
310.199451346

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951037329124276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) ion dioctanoate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.112700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion dioctanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MAGNESIUM CAPRYLATE

> <CAS>
3386-57-0

> <SYNONYMS>
Magnesium octanoate

$$$$