70019148
  -OEChem-05221321502D

 39 39  0     0  0  0  0  0  0999 V2000
    6.8671    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  3  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70019148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-diisopropoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2,4-di(propan-2-yloxy)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-diisopropoxyphenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O4/c1-10(2)18-13-7-5-12(6-8-15(16)17)14(9-13)19-11(3)4/h5-11H,1-4H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YLXMAMDNIUPXHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
264.136159

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
264.3169

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.136159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
17  18  1
6  10  8
6  9  8
8  10  8
8  11  8
9  12  8

$$$$