53428828
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53428828

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAgDSCAAAAAAgAAAAAAEAAAgAAAAAAQACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbut-3-enyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid 3-methylbut-3-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylbut-3-enyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_NAME>
3-methylbut-3-enyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbut-3-enyl 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid 3-methylbut-3-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FJEBKWNPJIZWKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)CCOC(=O)C(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
