Mrv0541 10091415532D          

 14 14  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0625    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
   -1.1269    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.1269    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    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
    0.7144    1.2375    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
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022846

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3

> <INCHI_KEY>
ILNDSSCEZZFNGE-UHFFFAOYSA-N

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.47027863492952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-di-tert-butylbenzene

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.063358357333334

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
63.38980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-di-tert-butylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Di-tert-butylbenzene

> <CAS>
1014-60-4

> <SYNONYMS>
1,3-Bis(1,1-dimethylethyl)-benzene

$$$$