Mrv1652304282018402D          

 17 17  0  0  0  0            999 V2000
 9992.4001 9991.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1137 9991.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8126 9992.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9877 9992.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9729 9992.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9729 9989.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6851 9991.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9713 9991.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2574 9991.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2573 9990.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9712 9990.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6851 9990.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9534 9992.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1284 9992.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8275 9991.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5420 9991.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2599 9988.9170    0.0000 O   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11  6  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006073

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(CO)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3

> <INCHI_KEY>
HNURKXXMYARGAY-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.30917936611583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.9924432683333335

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.231099032059376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.727963046886996

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7664658927568455

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
72.1866

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-HYDROXYMETHYL-2,6-DI-TERTBUTYLPHENOL

> <CAS>
88-26-6

> <SYNONYMS>
2,6-Di-tert-butyl-4-hydroxymethylphenol; di-tert-Butyl-4-hydroxymethyl phenol

$$$$