Mrv1652306031606432D          

 15 14  0  0  0  0            999 V2000
    1.9520   -0.3020    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
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043232

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(COCCCO)COCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3

> <INCHI_KEY>
TXQSSRQPVYENEB-UHFFFAOYSA-N

> <FORMULA>
C11H24O4

> <MOLECULAR_WEIGHT>
220.309

> <EXACT_MASS>
220.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.998267655637413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(3-hydroxypropoxy)-2,2-dimethylpropoxy]propan-1-ol

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.1510757380000007

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.200739547407085

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.598679556079123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052670420675657

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
59.99610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3-hydroxypropoxy)-2,2-dimethylpropoxy]propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Poly[oxy(methyl-1,2-ethanediyl)], α,α'-(2,2-dimethyl-1,3-propanediyl)bis[ω-hydroxy-]

> <CAS>
52479-58-0

$$$$