6112709
 OpenBabel05082101102D

 34 33  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6112709

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
237

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAAAAAgIAAIAAQACAAAEgAAIgAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4E)-1,1,5-trimethylhepta-4,6-dienyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(5E)-2,6-dimethylocta-5,7-dien-2-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(5<I>E</I>)-2,6-dimethylocta-5,7-dien-2-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(5E)-2,6-dimethylocta-5,7-dien-2-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(5E)-2,6-dimethylocta-5,7-dien-2-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(4E)-1,1,5-trimethylhepta-4,6-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,8H,1,7,9H2,2-5H3/b10-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
JAVBVYXSVDXAQK-CSKARUKUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C)OC(=O)C)C=C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
