8294
  DSViewer          3D                             0

 34 33  0  0  0  0  0  0  0  0999 V2000
    7.6221   -0.5013    0.7280 O   0  0  0  0  0  0  0  0  0  1
    9.6469   -0.2310   -0.4276 O   0  0  0  0  0  0  0  0  0  2
    6.9859   -0.9007   -0.5366 C   0  0  3  0  0  0  0  0  0  3
    5.5249   -1.3706   -0.2696 C   0  0  0  0  0  0  0  0  0  4
    4.5735   -0.2983    0.2964 C   0  0  0  0  0  0  0  0  0  5
    7.6678   -2.1531   -1.1378 C   0  0  0  0  0  0  0  0  0  6
    6.9591    0.2246   -1.5804 C   0  0  0  0  0  0  0  0  0  7
    3.2151   -0.9471    0.3826 C   0  0  0  0  0  0  0  0  0  8
    2.0879   -0.2371    0.4210 C   0  0  0  0  0  0  0  0  0  9
    9.0276   -0.1836    0.6375 C   0  0  0  0  0  0  0  0  0 10
    7.0302    1.5184   -1.2513 C   0  0  0  0  0  0  0  0  0 11
    0.7688   -0.9537    0.4865 C   0  0  0  0  0  0  0  0  0 12
    2.1207    1.2648    0.3706 C   0  0  0  0  0  0  0  0  0 13
    9.7627    0.2257    1.8823 C   0  0  0  0  0  0  0  0  0 14
    5.1087   -1.7238   -1.2131 H   0  0  0  0  0  0  0  0  0 15
    5.5627   -2.1949    0.4426 H   0  0  0  0  0  0  0  0  0 16
    4.9052    0.0173    1.2856 H   0  0  0  0  0  0  0  0  0 17
    4.5386    0.5650   -0.3682 H   0  0  0  0  0  0  0  0  0 18
    7.1747   -2.4228   -2.0717 H   0  0  0  0  0  0  0  0  0 19
    7.5910   -2.9822   -0.4344 H   0  0  0  0  0  0  0  0  0 20
    8.7186   -1.9376   -1.3315 H   0  0  0  0  0  0  0  0  0 21
    6.8786   -0.0425   -2.6341 H   0  0  0  0  0  0  0  0  0 22
    3.1529   -2.0348    0.4148 H   0  0  0  0  0  0  0  0  0 23
    7.1111    1.8108   -0.2043 H   0  0  0  0  0  0  0  0  0 24
    7.0072    2.2809   -2.0299 H   0  0  0  0  0  0  0  0  0 25
   -0.0407   -0.2243    0.5111 H   0  0  0  0  0  0  0  0  0 26
    0.7322   -1.5668    1.3870 H   0  0  0  0  0  0  0  0  0 27
    0.6568   -1.5906   -0.3910 H   0  0  0  0  0  0  0  0  0 28
    1.1030    1.6526    0.4134 H   0  0  0  0  0  0  0  0  0 29
    2.5932    1.5875   -0.5572 H   0  0  0  0  0  0  0  0  0 30
    2.6898    1.6450    1.2190 H   0  0  0  0  0  0  0  0  0 31
   10.8056    0.4283    1.6389 H   0  0  0  0  0  0  0  0  0 32
    9.7110   -0.5784    2.6163 H   0  0  0  0  0  0  0  0  0 33
    9.3054    1.1246    2.2959 H   0  0  0  0  0  0  0  0  0 34
  1  3  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  8  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 11  2  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  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>
8294

> <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAAAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,7-dimethylocta-1,6-dien-3-yl ester

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
UWKAYLJWKGQEPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C=C)OC(=O)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>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  1  3

$$$$
