Mrv1572004221603422D          

 14 13  0  0  0  0            999 V2000
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    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
   -0.4125    0.7145    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
    1.2375   -0.7145    0.0000 C   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
    1.2375    0.7145    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009385

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(CO)COC(=O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3

> <INCHI_KEY>
SZCWBURCISJFEZ-UHFFFAOYSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.266

> <EXACT_MASS>
204.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.418188925842948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7828464816666664

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.283026126146762

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.66585184333557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7744399098346992

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
52.806900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester

> <CAS>
1115-20-4

> <SYNONYMS>
3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate; 3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate; 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate

$$$$