Mrv1572004191603082D          

 17 16  0  0  0  0            999 V2000
   -3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011055

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CO)(CO)COCC(CC)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3

> <INCHI_KEY>
WMYINDVYGQKYMI-UHFFFAOYSA-N

> <FORMULA>
C12H26O5

> <MOLECULAR_WEIGHT>
250.335

> <EXACT_MASS>
250.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
27.91296271214168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-2-{[2-ethyl-3-hydroxy-2-(hydroxymethyl)propoxy]methyl}propane-1,3-diol

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.8647898096666674

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.823063285019572

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.368021051783419

> <JCHEM_PKA_STRONGEST_BASIC>
-2.811886551743081

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
65.5979

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DI(trimethylolpropane)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Di(Trimethylolpropane)

> <CAS>
23235-61-2

> <SYNONYMS>
2,2'-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); 2,2'-[oxybis(methylene)]bis[2-ethylpropane-1,3-diol]; 2-ethyl-2-{[2-ethyl-3-hydroxy-2-(hydroxymethyl)propoxy]methyl}propane-1,3-diol

$$$$