92573
  DSViewer          3D                             0

 33 32  0  0  0  0  0  0  0  0999 V2000
    6.2134    0.9983    0.0004 O   0  0  0  0  0  0  0  0  0  1
    5.0570   -0.9697   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    2.5526   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  3
    3.7166    0.9941    0.0004 C   0  0  0  0  0  0  0  0  0  4
    1.2224    0.7659    0.0004 C   0  0  0  0  0  0  0  0  0  5
    5.0296    0.2670    0.0001 C   0  0  0  0  0  0  0  0  0  6
    8.6200    0.9968    0.0005 C   0  0  0  0  0  0  0  0  0  7
    7.3485    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  8
    0.0451   -0.2248    0.0001 C   0  0  0  0  0  0  0  0  0  9
    9.8441    0.1316    0.0001 C   0  0  0  0  0  0  0  0  0 10
   11.0463    0.7034    0.0003 C   0  0  0  0  0  0  0  0  0 11
   12.2865   -0.1392   -0.0001 C   0  0  0  0  0  0  0  0  0 12
   13.5240    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0 13
    2.6103   -0.6362   -0.8904 H   0  0  0  0  0  0  0  0  0 14
    2.6103   -0.6369    0.8899 H   0  0  0  0  0  0  0  0  0 15
    3.6518    1.6202   -0.8895 H   0  0  0  0  0  0  0  0  0 16
    3.6519    1.6195    0.8908 H   0  0  0  0  0  0  0  0  0 17
    1.1686    1.3924    0.8908 H   0  0  0  0  0  0  0  0  0 18
    1.1684    1.3931   -0.8895 H   0  0  0  0  0  0  0  0  0 19
    8.6252    1.6263   -0.8894 H   0  0  0  0  0  0  0  0  0 20
    8.6252    1.6255    0.8909 H   0  0  0  0  0  0  0  0  0 21
    7.3313   -0.4997    0.8899 H   0  0  0  0  0  0  0  0  0 22
    7.3313   -0.4989   -0.8904 H   0  0  0  0  0  0  0  0  0 23
   -0.8948    0.3270    0.0004 H   0  0  0  0  0  0  0  0  0 24
    0.0976   -0.8525    0.8897 H   0  0  0  0  0  0  0  0  0 25
    0.0975   -0.8518   -0.8900 H   0  0  0  0  0  0  0  0  0 26
    9.7508   -0.9544   -0.0002 H   0  0  0  0  0  0  0  0  0 27
   11.1295    1.7902    0.0006 H   0  0  0  0  0  0  0  0  0 28
   12.2995   -0.7684    0.8899 H   0  0  0  0  0  0  0  0  0 29
   12.2993   -0.7679   -0.8904 H   0  0  0  0  0  0  0  0  0 30
   14.4281    0.1691   -0.0002 H   0  0  0  0  0  0  0  0  0 31
   13.5106    1.4070    0.8901 H   0  0  0  0  0  0  0  0  0 32
   13.5104    1.4075   -0.8897 H   0  0  0  0  0  0  0  0  0 33
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  9  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEQAAIAAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hex-3-enyl pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
pentanoic acid hex-3-enyl ester

> <PUBCHEM_IUPAC_NAME>
hex-3-enyl pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hex-3-enyl pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
valeric acid hex-3-enyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPFTVTFOOTVHIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
184.146

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.275

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)OCCC=CCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  11  1

$$$$
