5365136
 OpenBabel05082101102D

 42 41  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365136

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgABBIAIQACEAAEgAAIIAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-hex-2-enyl] octanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid [(E)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-hex-2-enyl] octanoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-hex-2-enyl] octanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-hex-2-enyl] octanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid [(E)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3/b11-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
IRUGSDVUJNNIMW-DHZHZOJOSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
226.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OCC=CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OC/C=C/CCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
