Mrv0541 02241205432D          

 16 15  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   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
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1571

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)O[Al](OC(C)CC)OC(C)CC

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

> <INCHI_KEY>
WOZZOSDBXABUFO-UHFFFAOYSA-N

> <FORMULA>
C12H27AlO3

> <MOLECULAR_WEIGHT>
246.3225

> <EXACT_MASS>
246.177558171

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.205805002042105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(butan-2-yloxy)alumane

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.497699999999999

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.279866164778509

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
62.21490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(sec-butoxy)alumane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1571

> <NAME>
Aluminum butylate

> <CAS>
2269-22-9

> <SYNONYMS>
2-butanol Aluminum Salt; 2-Butanol, aluminum salt; Aluminium tri-sec-butanolate; Aluminum butylic acid; Aluminum s-butoxide; Aluminum sec-butoxide; Aluminum tri-sec-butylate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$