Mrv0541 02241214342D          

 21 18  0  0  0  0            999 V2000
   -0.4932    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.4783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.5612    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.2335    0.0000 Ca  0  2  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
 11 12  1  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
 18 20  2  0  0  0  0
M  CHG  3   9  -1  19  -1  21   2
M  END
> <DATABASE_ID>
CHEM004940

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
NDWWLJQHOLSEHX-UHFFFAOYSA-L

> <FORMULA>
C16H30CaO4

> <MOLECULAR_WEIGHT>
326.485

> <EXACT_MASS>
326.177000603

> <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>
calcium dioctanoate

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-5.61

> <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>
8.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dioctanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM CAPRYLATE

> <CAS>
6107-56-8

> <SYNONYMS>
Calcium octanoate

$$$$