Mrv1572004251602162D          

 31 27  0  0  0  0            999 V2000
   -3.3775    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.2250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4099    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1257    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -0.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0722   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -3.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0527    0.6375    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  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
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
M  CHG  4  10  -1  20  -1  30  -1  31   3
M  END
> <DATABASE_ID>
CHEM006121

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe+3].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O.CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C8H16O2.Fe/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3

> <INCHI_KEY>
ORTRPLABQKAPKJ-UHFFFAOYSA-K

> <FORMULA>
C24H45FeO6

> <MOLECULAR_WEIGHT>
485.463

> <EXACT_MASS>
485.25655

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951382175972384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion trioctanoate

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-6.87

> <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>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion trioctanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
IRON CAPRYLATE

> <CAS>
6535-20-2

> <SYNONYMS>
Iron octanoate

$$$$