21159448
 OpenBabel05082101102D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21159448

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABAAAQACAAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (4Z)-octa-4,7-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-octa-4,7-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (4<I>Z</I>)-octa-4,7-dienoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (4Z)-octa-4,7-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (4Z)-octa-4,7-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-octa-4,7-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
LNOWXPKCCJROHI-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC=CCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC/C=C\CC=C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
