529300
 OpenBabel05082101102D

 35 34  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  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
  9 24  1  0  0  0  0
 10 11  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
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529300

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAACAAAFIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-acetoxyoctanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-acetyloxyoctanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-acetyloxyoctanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-acetyloxyoctanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-acetyloxyoctanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetoxycaprylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HGSORJXMRKICEG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
216.136159

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC(=O)OC)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC(=O)OC)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.136159

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
7  5  3

$$$$
