Mrv0541 10221219202D          

 21 21  0  0  0  0            999 V2000
    2.1027   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -4.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -2.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
  1 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 14 20  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003825

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CC\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-14(2)8-9-15(3)10-11-16(4)12-13-17-6-5-7-18(20)19(17)21/h5-8,10,12,20-21H,9,11,13H2,1-4H3/b15-10+,16-12+

> <INCHI_KEY>
VNKKQNZCBITKGE-NCZFFCEISA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.4085

> <EXACT_MASS>
286.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25468214663124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E,5E)-3,6,9-trimethyldeca-2,5,8-trien-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.524973392

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663643999598339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206228182645257

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389432422575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
92.6658

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,5E)-3,6,9-trimethyldeca-2,5,8-trien-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23435

> <GENERIC_NAME>
3-(all-trans-triprenyl)benzene-1,2-diol

$$$$