1549026
  DSViewer          3D                             0

 34 33  0  0  0  0  0  0  0  0999 V2000
    2.2588   -0.7210    0.0001 O   0  0  0  0  0  0  0  0  0  1
    1.0499    1.2114   -0.0006 O   0  0  0  0  0  0  0  0  0  2
    7.0913   -0.7296    0.0005 C   0  0  0  0  0  0  0  0  0  3
    8.3229    0.1969    0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.8146    0.0744    0.0002 C   0  0  0  0  0  0  0  0  0  5
    9.5723   -0.6391    0.0006 C   0  0  0  0  0  0  0  0  0  6
    4.6442   -0.5623    0.0003 C   0  0  0  0  0  0  0  0  0  7
    5.8600    1.5836   -0.0003 C   0  0  0  0  0  0  0  0  0  8
   10.7764   -0.0669    0.0004 C   0  0  0  0  0  0  0  0  0  9
    3.3503    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0 10
   12.0077   -0.9253    0.0007 C   0  0  0  0  0  0  0  0  0 11
   10.9106    1.4322    0.0000 C   0  0  0  0  0  0  0  0  0 12
    1.0533   -0.0254   -0.0003 C   0  0  0  0  0  0  0  0  0 13
   -0.2450   -0.7783   -0.0003 C   0  0  0  0  0  0  0  0  0 14
    7.1174   -1.3585   -0.8894 H   0  0  0  0  0  0  0  0  0 15
    7.1173   -1.3579    0.8909 H   0  0  0  0  0  0  0  0  0 16
    8.3055    0.8255   -0.8901 H   0  0  0  0  0  0  0  0  0 17
    8.3055    0.8261    0.8902 H   0  0  0  0  0  0  0  0  0 18
    9.4927   -1.7262    0.0009 H   0  0  0  0  0  0  0  0  0 19
    4.6251   -1.6521    0.0006 H   0  0  0  0  0  0  0  0  0 20
    4.8440    1.9781   -0.0004 H   0  0  0  0  0  0  0  0  0 21
    6.3845    1.9315   -0.8902 H   0  0  0  0  0  0  0  0  0 22
    6.3844    1.9321    0.8895 H   0  0  0  0  0  0  0  0  0 23
    3.2975    0.8282   -0.8903 H   0  0  0  0  0  0  0  0  0 24
    3.2973    0.8285    0.8900 H   0  0  0  0  0  0  0  0  0 25
   12.8937   -0.2905    0.0006 H   0  0  0  0  0  0  0  0  0 26
   12.0124   -1.5551   -0.8890 H   0  0  0  0  0  0  0  0  0 27
   12.0124   -1.5545    0.8908 H   0  0  0  0  0  0  0  0  0 28
   11.9663    1.7030   -0.0000 H   0  0  0  0  0  0  0  0  0 29
   10.4313    1.8407    0.8897 H   0  0  0  0  0  0  0  0  0 30
   10.4314    1.8402   -0.8900 H   0  0  0  0  0  0  0  0  0 31
   -1.0751   -0.0721   -0.0006 H   0  0  0  0  0  0  0  0  0 32
   -0.3021   -1.4050    0.8897 H   0  0  0  0  0  0  0  0  0 33
   -0.3018   -1.4055   -0.8900 H   0  0  0  0  0  0  0  0  0 34
  1 10  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  2  0  0  0
  6 19  1  0  0  0
  7 10  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  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>
196.146

> <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>
196.146

> <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

$$$$
