Mrv1652306031608432D          

 13 12  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.8414    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
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044962

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)COCCCOC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O3/c1-9(11)8-12-6-5-7-13-10(2,3)4/h9,11H,5-8H2,1-4H3

> <INCHI_KEY>
VJQYEJQIUHEBGS-UHFFFAOYSA-N

> <FORMULA>
C10H22O3

> <MOLECULAR_WEIGHT>
190.283

> <EXACT_MASS>
190.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.072929638657147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(tert-butoxy)propoxy]propan-2-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.9179663260000004

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853732409704843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8627774439951015

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
53.43810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(tert-butoxy)propoxy]propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(1,1-dimethylethoxy)methylethoxypropan-2-ol

$$$$