6435824
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.2500    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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435824

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAAAAAICAAAAEAABAAAIQACEAAAAAAAIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl (Z)-but-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenoic acid 2-methylpropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl (<I>Z</I>)-but-2-enoate

>  <PUBCHEM_IUPAC_NAME>
2-methylpropyl (Z)-but-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl (Z)-but-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-but-2-enoic acid isobutyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-

>  <PUBCHEM_IUPAC_INCHIKEY>
XDOWKOALJBOBBL-PLNGDYQASA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
