5365917
  -OEChem-05302104272D

 34 33  0     0  0  0  0  0  0999 V2000
    7.1962    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5231    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
    1.6900   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  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  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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>
5365917

> <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAAAAEgABAIAIQACEAAAgAAIIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2Z)-3,7-dimethylocta-2,6-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3,7-dimethylocta-2,6-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>Z</I>)-3,7-dimethylocta-2,6-dienoate

> <PUBCHEM_IUPAC_NAME>
ethyl (2Z)-3,7-dimethylocta-2,6-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2Z)-3,7-dimethylocta-2,6-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3,7-dimethylocta-2,6-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ZPKNTCZTABQJPS-LUAWRHEFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
196.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)CCC=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/C)\CCC=C(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146329876

> <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

$$$$
