(Z)-5-(Pentadec-8-en-1-yl)benzene-1,3-diol, ID: C22910867
  Mrv2104 02102314092D          

 23 23  0  0  0  0            999 V2000
   13.7893    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5421    0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3672    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    2.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3672    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6143    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1923    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  8  2  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002591

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-

> <INCHI_KEY>
TUGAUFMQYWZJAB-FPLPWBNLSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.683693568808576e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70767148541414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
7.741576215333334

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048886

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
100.59159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bilobol

> <JCHEM_VEBER_RULE>
0

$$$$