Mrv1652304282017422D          

 15 15  0  0  0  0            999 V2000
10000.723310001.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.439010000.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.137910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.312910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.297410001.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2974 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5830 9998.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7088 9997.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1232 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010001.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581610000.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5816 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2960 9999.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0105 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.010510000.7607    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 15  1  0  0  0  0
 10  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000519

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <INCHI_KEY>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.318669935839928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-di-tert-butylphenol

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.759793035666668

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.867038275837476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0082029842180384

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.3707

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-di-T-butylphenol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000519

> <GENERIC_NAME>
2,4-di-tert-Butylphenol

$$$$