5383805
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5383805

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAAAAAICAEAAAAIBAAAIQACEAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z,4E)-hexa-2,4-dienyl] propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(2Z,4E)-hexa-2,4-dienyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>,4<I>E</I>)-hexa-2,4-dienyl] propanoate

>  <PUBCHEM_IUPAC_NAME>
[(2Z,4E)-hexa-2,4-dienyl] propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z,4E)-hexa-2,4-dienyl] propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(2Z,4E)-hexa-2,4-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZVBREIRNEOXCKQ-WZWXSLMZSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC=CC=CC

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
