7780
  DSViewer          3D                             0

 34 33  0  0  0  0  0  0  0  0999 V2000
    2.2588    1.0311    0.0001 O   0  0  0  0  0  0  0  0  0  1
    1.0498   -0.9012   -0.0006 O   0  0  0  0  0  0  0  0  0  2
    7.0911    1.0400    0.0005 C   0  0  0  0  0  0  0  0  0  3
    8.3229    0.1135    0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.8150    0.2354    0.0002 C   0  0  0  0  0  0  0  0  0  5
    9.5721    0.9499    0.0006 C   0  0  0  0  0  0  0  0  0  6
    4.6438    0.8725    0.0003 C   0  0  0  0  0  0  0  0  0  7
    5.8601   -1.2734   -0.0003 C   0  0  0  0  0  0  0  0  0  8
   10.7764    0.3780    0.0004 C   0  0  0  0  0  0  0  0  0  9
    3.3503    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0 10
   12.0075    1.2368    0.0007 C   0  0  0  0  0  0  0  0  0 11
   10.9110   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0 12
    1.0533    0.3351   -0.0003 C   0  0  0  0  0  0  0  0  0 13
   -0.2450    1.0884   -0.0003 C   0  0  0  0  0  0  0  0  0 14
    7.1169    1.6682    0.8909 H   0  0  0  0  0  0  0  0  0 15
    7.1170    1.6688   -0.8894 H   0  0  0  0  0  0  0  0  0 16
    8.3057   -0.5156    0.8902 H   0  0  0  0  0  0  0  0  0 17
    8.3057   -0.5151   -0.8901 H   0  0  0  0  0  0  0  0  0 18
    9.4923    2.0370    0.0009 H   0  0  0  0  0  0  0  0  0 19
    4.6245    1.9623    0.0006 H   0  0  0  0  0  0  0  0  0 20
    4.8440   -1.6678   -0.0004 H   0  0  0  0  0  0  0  0  0 21
    6.3844   -1.6220    0.8895 H   0  0  0  0  0  0  0  0  0 22
    6.3845   -1.6215   -0.8902 H   0  0  0  0  0  0  0  0  0 23
    3.2973   -0.5187    0.8900 H   0  0  0  0  0  0  0  0  0 24
    3.2976   -0.5183   -0.8903 H   0  0  0  0  0  0  0  0  0 25
   11.9669   -1.3916   -0.0000 H   0  0  0  0  0  0  0  0  0 26
   10.4319   -1.5291   -0.8900 H   0  0  0  0  0  0  0  0  0 27
   10.4318   -1.5296    0.8897 H   0  0  0  0  0  0  0  0  0 28
   12.8937    0.6023    0.0006 H   0  0  0  0  0  0  0  0  0 29
   12.0119    1.8660    0.8908 H   0  0  0  0  0  0  0  0  0 30
   12.0120    1.8665   -0.8890 H   0  0  0  0  0  0  0  0  0 31
   -1.0753    0.3824   -0.0006 H   0  0  0  0  0  0  0  0  0 32
   -0.3017    1.7156   -0.8900 H   0  0  0  0  0  0  0  0  0 33
   -0.3020    1.7151    0.8897 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 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  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>
7780

> <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>
3,7-dimethylocta-2,6-dienyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,7-dimethylocta-2,6-dienyl ester

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-2,6-dienyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-2,6-dienyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 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

> <PUBCHEM_IUPAC_INCHIKEY>
HIGQPQRQIQDZMP-UHFFFAOYSA-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(=CCCC(=CCOC(=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  1

$$$$
