68597072
  -OEChem-04192417362D

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    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 29  1  0  0  0  0
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  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 11 37  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
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 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68597072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCcCAlwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxy-4-methoxyphenyl)-2-propenoic acid 3,7-dimethyloct-6-enyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloct-6-enyl 3-(4-methoxy-2-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxy-4-methoxy-phenyl)acrylic acid 3,7-dimethyloct-6-enyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(23-4)14-19(17)21/h6,8-11,14,16,21H,5,7,12-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WTLZZMKHIJKWBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
332.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)CCOC(=O)C=CC1=C(C=C(C=C1)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)CCOC(=O)C=CC1=C(C=C(C=C1)OC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.19875937

> <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>
16  17  1
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8
5  9  3

$$$$