Mrv1533005081514012D          

 14 14  0  0  0  0            999 V2000
    1.7861    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
  7 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003602

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=CC=CC(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3

> <INCHI_KEY>
AQQFSJRYEOQNKZ-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.611985046145506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-6-(3-methylbut-2-en-1-yl)phenol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2405762280000006

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788461510728801

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153641709453

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
58.7449

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-(3-methylbut-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB23212

> <GENERIC_NAME>
2-methoxy-6-(all-trans-hexaprenyl)phenol

$$$$