109507
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109507

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIACDSCAAAAAAAAAAIAAEAAAAABBIAIQACAAAEAAAAIAGIyDCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl 5,5-dimethylheptanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethylheptanoic acid prop-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl 5,5-dimethylheptanoate

>  <PUBCHEM_IUPAC_NAME>
prop-2-enyl 5,5-dimethylheptanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl 5,5-dimethylheptanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethylenanthic acid allyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-5-10-14-11(13)8-7-9-12(3,4)6-2/h5H,1,6-10H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DMPNGAXZQQAONL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)CCCC(=O)OCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)CCCC(=O)OCC=C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <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>
0

>  <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

$$$$
