94403
  DSViewer          3D                             0

 47 46  0  0  0  0  0  0  0  0999 V2000
   14.6494    1.1190   -0.0005 O   0  0  0  0  0  0  0  0  0  1
   15.9137   -0.7791   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    4.8837    1.0646    0.0002 C   0  0  0  0  0  0  0  0  0  3
    8.6032    0.0268    0.0003 C   0  0  0  0  0  0  0  0  0  4
    6.1388    0.2242    0.0004 C   0  0  0  0  0  0  0  0  0  5
    9.8107    0.9890   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    7.3286    0.8278    0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.6251    0.1716    0.0005 C   0  0  0  0  0  0  0  0  0  8
   11.1122    0.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    6.0508   -1.2826    0.0007 C   0  0  0  0  0  0  0  0  0 10
    2.3962    1.0401    0.0002 C   0  0  0  0  0  0  0  0  0 11
   11.1118   -1.2870    0.0003 C   0  0  0  0  0  0  0  0  0 12
   12.2654    0.8932   -0.0003 C   0  0  0  0  0  0  0  0  0 13
    1.1773    0.4990    0.0004 C   0  0  0  0  0  0  0  0  0 14
   13.5823    0.1661   -0.0003 C   0  0  0  0  0  0  0  0  0 15
   -0.0320    1.3888    0.0001 C   0  0  0  0  0  0  0  0  0 16
    1.0041   -0.9962    0.0008 C   0  0  0  0  0  0  0  0  0 17
   15.8752    0.4565   -0.0005 C   0  0  0  0  0  0  0  0  0 18
   17.1523    1.2460   -0.0008 C   0  0  0  0  0  0  0  0  0 19
    4.8752    1.6938    0.8902 H   0  0  0  0  0  0  0  0  0 20
    4.8751    1.6934   -0.8901 H   0  0  0  0  0  0  0  0  0 21
    8.6383   -0.6015   -0.8897 H   0  0  0  0  0  0  0  0  0 22
    8.6384   -0.6010    0.8906 H   0  0  0  0  0  0  0  0  0 23
    9.7665    1.6163   -0.8903 H   0  0  0  0  0  0  0  0  0 24
    9.7667    1.6167    0.8900 H   0  0  0  0  0  0  0  0  0 25
    7.3785    1.9167   -0.0001 H   0  0  0  0  0  0  0  0  0 26
    3.6257   -0.4577   -0.8895 H   0  0  0  0  0  0  0  0  0 27
    3.6257   -0.4573    0.8908 H   0  0  0  0  0  0  0  0  0 28
    7.0552   -1.7058    0.0008 H   0  0  0  0  0  0  0  0  0 29
    5.5166   -1.6160   -0.8891 H   0  0  0  0  0  0  0  0  0 30
    5.5167   -1.6156    0.8907 H   0  0  0  0  0  0  0  0  0 31
    2.5037    2.1248   -0.0001 H   0  0  0  0  0  0  0  0  0 32
   12.2530    1.9832   -0.0005 H   0  0  0  0  0  0  0  0  0 33
   12.1392   -1.6511    0.0002 H   0  0  0  0  0  0  0  0  0 34
   10.5979   -1.6509   -0.8895 H   0  0  0  0  0  0  0  0  0 35
   10.5981   -1.6506    0.8903 H   0  0  0  0  0  0  0  0  0 36
   13.6526   -0.4592   -0.8903 H   0  0  0  0  0  0  0  0  0 37
   13.6528   -0.4589    0.8899 H   0  0  0  0  0  0  0  0  0 38
   -0.9340    0.7769    0.0003 H   0  0  0  0  0  0  0  0  0 39
   -0.0206    2.0179   -0.8899 H   0  0  0  0  0  0  0  0  0 40
   -0.0206    2.0184    0.8898 H   0  0  0  0  0  0  0  0  0 41
   -0.0584   -1.2394    0.0009 H   0  0  0  0  0  0  0  0  0 42
    1.4726   -1.4164    0.8908 H   0  0  0  0  0  0  0  0  0 43
    1.4726   -1.4169   -0.8890 H   0  0  0  0  0  0  0  0  0 44
   18.0020    0.5634   -0.0008 H   0  0  0  0  0  0  0  0  0 45
   17.1917    1.8744    0.8890 H   0  0  0  0  0  0  0  0  0 46
   17.1915    1.8742   -0.8907 H   0  0  0  0  0  0  0  0  0 47
  1 15  1  0  0  0
  1 18  1  0  0  0
  2 18  2  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  7  2  0  0  0
  5 10  1  0  0  0
  6  9  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 11  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 12  1  0  0  0
  9 13  2  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 14  2  0  0  0
 11 32  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,11-trimethyldodeca-2,6,10-trienyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,7,11-trimethyldodeca-2,6,10-trienyl ester

> <PUBCHEM_IUPAC_NAME>
3,7,11-trimethyldodeca-2,6,10-trienyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,11-trimethyldodeca-2,6,10-trienyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 3,7,11-trimethyldodeca-2,6,10-trienyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGIGZINMAOQWLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
264.209

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
264.403

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <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
9  13  1

$$$$
