Mrv1652306031606312D          

 11 11  0  0  0  0            999 V2000
   -1.9053    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043013

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C(=O)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-8(2,3)7(9)11-5-6-4-10-6/h6H,4-5H2,1-3H3

> <INCHI_KEY>
CBLGECFNLBWONR-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.197

> <EXACT_MASS>
158.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08308691981714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(oxiran-2-yl)methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5633513873333333

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19515852857647

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
39.85990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiran-2-ylmethyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
oxiran-2-ylmethyl 2,2-dimethylpropanoate

> <CAS>
52561-72-5

$$$$