6434276
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   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
    6.3301    1.2500    0.0000 C   0  0  0  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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    2.0000    0.7500    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
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    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
    2.8660    2.8700    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
    6.8862    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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>
6434276

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAAAIQACEAAEgAAIIAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-2-isopropyl-5-methyl-hex-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z)-5-methyl-2-propan-2-ylhex-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-5-methyl-2-propan-2-ylhex-2-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-5-methyl-2-propan-2-ylhex-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-5-methyl-2-propan-2-yl-hex-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z)-2-isopropyl-5-methyl-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h7,9-10H,6,8H2,1-5H3/b12-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
AOWLXZIJUIFJPM-KPKJPENVSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C/C=C(\COC(=O)C)/C(C)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>
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

$$$$
