Mrv0541 05061311222D          

 22 21  0  0  0  0            999 V2000
    0.0324    4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385    8.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    7.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    5.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753    3.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    9.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  3  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  3  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 18  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033057

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+

> <INCHI_KEY>
AUQPBBOKCAROLF-DTQAZKPQSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71472015196242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.808388156666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.993722739171886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2389456738862172

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.04109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
10-Acetoxy-8-heptadecene-4,6-diyn-3-ol

> <CAS>
143966-09-0

$$$$