Mrv1652304282019152D          

 17 17  0  0  0  0            999 V2000
10000.0661 9999.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7803 9999.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.478910000.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.653310000.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.637810000.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3506 9999.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6362 9999.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9218 9999.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9217 9998.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3506 9998.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.617510000.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.791910000.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4908 9999.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2058 9999.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1200 9997.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1622 9997.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6361 9997.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043865

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(C)(O)C=C(C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3

> <INCHI_KEY>
DQBHJILNHNRDTM-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.790832809967753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.543885046666668

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195239066484039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150802432319881

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.3973

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-hydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one

> <CAS>
10396-80-2

$$$$