520583
  DSViewer          3D                             0

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.0500    0.9335    0.0003 O   0  0  0  0  0  0  0  0  0  1
    1.0589   -1.1164    0.0001 O   0  0  0  0  0  0  0  0  0  2
    8.1507   -0.0449    0.0003 C   0  0  0  0  0  0  0  0  0  3
    9.3803    0.8800    0.0002 C   0  0  0  0  0  0  0  0  0  4
    6.8718    0.8095    0.0004 C   0  0  0  0  0  0  0  0  0  5
   10.6629    0.0298    0.0001 C   0  0  0  0  0  0  0  0  0  6
    5.6382   -0.1095    0.0004 C   0  0  0  0  0  0  0  0  0  7
   11.8919    0.9569   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    4.3960    0.7307    0.0004 C   0  0  0  0  0  0  0  0  0  9
    3.1988    0.1504    0.0003 C   0  0  0  0  0  0  0  0  0 10
    0.9273    0.1129    0.0002 C   0  0  0  0  0  0  0  0  0 11
   -0.4450    0.7207    0.0001 C   0  0  0  0  0  0  0  0  0 12
    8.1682   -0.6738   -0.8898 H   0  0  0  0  0  0  0  0  0 13
    8.1684   -0.6737    0.8905 H   0  0  0  0  0  0  0  0  0 14
    9.3615    1.5088   -0.8900 H   0  0  0  0  0  0  0  0  0 15
    9.3617    1.5088    0.8903 H   0  0  0  0  0  0  0  0  0 16
    6.8558    1.4384    0.8905 H   0  0  0  0  0  0  0  0  0 17
    6.8557    1.4384   -0.8898 H   0  0  0  0  0  0  0  0  0 18
   10.6821   -0.5990    0.8902 H   0  0  0  0  0  0  0  0  0 19
   10.6820   -0.5991   -0.8900 H   0  0  0  0  0  0  0  0  0 20
    5.6525   -0.7384   -0.8897 H   0  0  0  0  0  0  0  0  0 21
    5.6526   -0.7384    0.8906 H   0  0  0  0  0  0  0  0  0 22
   12.8011    0.3559   -0.0002 H   0  0  0  0  0  0  0  0  0 23
   11.8731    1.5862    0.8897 H   0  0  0  0  0  0  0  0  0 24
   11.8729    1.5861   -0.8900 H   0  0  0  0  0  0  0  0  0 25
    4.4740    1.8179    0.0005 H   0  0  0  0  0  0  0  0  0 26
    3.1187   -0.9367    0.0002 H   0  0  0  0  0  0  0  0  0 27
   -1.1938   -0.0713    0.0000 H   0  0  0  0  0  0  0  0  0 28
   -0.5696    1.3379   -0.8897 H   0  0  0  0  0  0  0  0  0 29
   -0.5697    1.3377    0.8901 H   0  0  0  0  0  0  0  0  0 30
  1 10  1  0  0  0
  1 11  1  0  0  0
  2 11  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520583

> <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAACAAgIAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oct-1-enyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid oct-1-enyl ester

> <PUBCHEM_IUPAC_NAME>
oct-1-enyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oct-1-enyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid oct-1-enyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQZSFXARLMHSGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=COC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC=COC(=O)C

> <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>
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>
9  10  1

$$$$
