Mrv1572004221603432D          

 16 12  0  0  0  0            999 V2000
   -1.7862    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.5716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.5074    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4813    0.0000 Al  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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
M  CHG  4   5  -1  10  -1  15  -1  16   3
M  END
> <DATABASE_ID>
CHEM017264

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al+3].CCCC[O-].CCCC[O-].CCCC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3

> <INCHI_KEY>
MYWQGROTKMBNKN-UHFFFAOYSA-N

> <FORMULA>
C12H27AlO3

> <MOLECULAR_WEIGHT>
246.327

> <EXACT_MASS>
246.1775582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
8.798143737115463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris(butan-1-olate)

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
0.805321946

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.954258074443697

> <JCHEM_PKA_STRONGEST_BASIC>
-1.944007518238327

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
32.6852

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(butan-1-olate)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Aluminum tributoxide

> <CAS>
3085-30-1

> <SYNONYMS>
tributoxyalumane

$$$$