69994659
  -OEChem-05112406112D

 54 54  0     1  0  0  0  0  0999 V2000
    3.7320    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  3  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69994659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4OwOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-ethoxy-3-(1-ethylhexyl)-4-methoxy-phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-ethoxy-4-methoxy-3-octan-3-ylphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-ethoxy-4-methoxy-3-octan-3-ylphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-ethoxy-4-methoxy-3-octan-3-ylphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-ethoxy-4-methoxy-3-octan-3-yl-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-ethoxy-3-(1-ethylhexyl)-4-methoxy-phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-5-8-9-10-15(6-2)19-17(23-4)13-11-16(12-14-18(21)22)20(19)24-7-3/h11-15H,5-10H2,1-4H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CMCJDGZOLRIUGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC)C1=C(C=CC(=C1OCC)C=CC(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC)C1=C(C=CC(=C1OCC)C=CC(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  16  8
15  17  8
16  17  8
19  23  1
5  8  3
9  11  8
9  12  8

$$$$