3085213
 OpenBabel05082101102D

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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  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
    3.7320   -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
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    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
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    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
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085213

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQSAmAIyDoAABACIAiDSCAACCAAgIAAIiAEGiIgNJjKEMRqCOiKkwBEKqAeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-allyl-2-methoxy-phenyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid (2-methoxy-4-prop-2-enylphenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
(2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methoxy-4-prop-2-enyl-phenyl) 3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid (4-allyl-2-methoxy-phenyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PLUVLWUSXQCTNH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
248.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  12  8
13  15  8
9  11  8
9  13  8

$$$$
