Mrv0541 02241219132D          

 43 39  0  0  0  0            999 V2000
   -4.8003    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.6811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0634    2.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.6109    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -4.7728   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.7706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0908    0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -2.9194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2837   -1.6811    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
  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
 12 14  2  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
 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  4  13  -1  15   3  28  -1  42  -1
M  END
> <DATABASE_ID>
CHEM004689

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C12H24O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h3*2-11H2,1H3,(H,13,14);/q;;;+3/p-3

> <INCHI_KEY>
KMJRBSYFFVNPPK-UHFFFAOYSA-K

> <FORMULA>
C36H69AlO6

> <MOLECULAR_WEIGHT>
624.911

> <EXACT_MASS>
624.490953381

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37436471370939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tridodecanoate

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-7.70

> <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>
69.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trilaurate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ALUMINUM LAURATE

> <CAS>
7230-93-5

> <SYNONYMS>
Aluminium dodecanoate

$$$$