Mrv1652306031609082D          

  7  6  0  0  0  0            999 V2000
   -1.6500    1.4289    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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    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 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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011903

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3

> <INCHI_KEY>
XRXANEMIFVRKLN-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.149

> <EXACT_MASS>
104.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.654108878239605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane-2-peroxol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5072403513333337

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.718270006661626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.234228699086221

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
27.9411

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-amylhydroperoxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hydroperoxide, 1,1-dimethylpropyl

> <CAS>
3425-61-4

> <SYNONYMS>
Hydroperoxide, 1,1-dimethylpropyl-; tert-pentyl hydroperoxide

$$$$