1549026
  -OEChem-08271501562D

 34 33  0     0  0  0  0  0  0999 V2000
    3.7320   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 O   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
    8.0622    0.0600    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
    8.9282   -0.4400    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
    6.3301    1.0600    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
    4.5981    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
    9.7942    1.0600    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
    2.0000   -0.4400    0.0000 C   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
    7.5947   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.0600    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
    4.1996    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.0600    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
    1.4631   -0.7500    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 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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  1  0  0  0  0
 14 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>
1549026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
HIGQPQRQIQDZMP-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
196.14633

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(=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

$$$$
