Mrv1572004191604152D          

  6  5  0  0  0  0            999 V2000
   -0.8250    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
   -0.4125    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
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014923

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3

> <INCHI_KEY>
CIHOLLKRGTVIJN-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.122

> <EXACT_MASS>
90.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.747245254128531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane-2-peroxol

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.9847179563333335

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.719380378428962

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2337430224751875

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
23.4171

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl hydroperoxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
tert-Butylhydroperoxide

> <CAS>
75-91-2

> <SYNONYMS>
Butyl Hydroperoxide; Hydroperoxide, tert-butyl-; Tert-Butyl hydroperoxide

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