Mrv0541 02241221382D          

 37 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6464   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  4   1   3   2  -1  14  -1  26  -1
M  END
> <DATABASE_ID>
CHEM004687

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al+3].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3

> <INCHI_KEY>
ISGZBAMXNZISAX-UHFFFAOYSA-K

> <FORMULA>
C30H57AlO6

> <MOLECULAR_WEIGHT>
540.7515

> <EXACT_MASS>
540.397052997

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tridecanoate

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.314699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tridecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ALUMINUM CAPRATE

> <CAS>
22620-93-5

$$$$