Mrv1652306031609072D          

 18 18  0  0  0  0            999 V2000
    2.7009    3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    2.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    4.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011649

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3

> <INCHI_KEY>
HSLFISVKRDQEBY-UHFFFAOYSA-N

> <FORMULA>
C14H28O4

> <MOLECULAR_WEIGHT>
260.374

> <EXACT_MASS>
260.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72508751405515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-bis(tert-butylperoxy)cyclohexane

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.396117984666668

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.659840120949559

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
70.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-bis(tert-butylperoxy)cyclohexane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Peroxide, cyclohexylidenebis[(1,1-dimethylethyl)

> <CAS>
3006-86-8

> <SYNONYMS>
cyclohexylidenebis[tert-butyl] peroxide

$$$$