Mrv1652307282022242D          

 23 22  0  0  0  0            999 V2000
    7.6381   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  3  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006279

> <DATABASE_NAME>
CDB

> <SMILES>
[H]\C(CC(C)CCCC(C)C)=C(\[H])/C(/C)=C(\[H])C(=O)OCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+

> <INCHI_KEY>
FZRBKIRIBLNOAM-WHVZTFIZSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71137188835203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.538919850333332

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844845976745684

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
86.61799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enstar

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006279

> <GENERIC_NAME>
Kinoprene

$$$$