5367806
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    2.0000   -0.2500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367806

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
157

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAAAAAACAEAAEAABAAAIQACEAAAAAAAIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl (E)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-2-butenoic acid 2-methylpropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl (<I>E</I>)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_NAME>
2-methylpropyl (E)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl (E)-2-methylbut-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methylbut-2-enoic acid isobutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
XDEGQMQKHFPBEW-VMPITWQZSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
156.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OCC(C)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
