Mrv1652305062021432D          

 21 20  0  0  1  0            999 V2000
    1.6500    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109719

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-

> <INCHI_KEY>
BOTWFXYSPFMFNR-HKWRFOASSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97759710993688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.038550290000001

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109719

> <GENERIC_NAME>
cis-Phytol

$$$$