5352438
  -OEChem-09071709552D

 30 29  0     0  0  0  0  0  0999 V2000
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABAAAQACAAAEQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-hex-3-enyl] butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid [(Z)-hex-3-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(Z)-hex-3-enyl] butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-hex-3-enyl] butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid [(Z)-hex-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

> <PUBCHEM_IUPAC_INCHIKEY>
ZCHOPXVYTWUHDS-WAYWQWQTSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.252

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCCC=CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OCC/C=C\CC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$