6438704
  -OEChem-05102421082D

 36 36  0     0  0  0  0  0  0999 V2000
    6.3301   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 O   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
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    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
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    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
    7.1962    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  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 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCMRKAcAAkwBEIuYeAwOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
LZEOAWXRNGQEHO-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
246.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=CC(=C1)C=CC(=O)OC)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)OC)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594432

> <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>
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

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
4  6  8
4  7  8
6  9  8
7  11  8
9  12  8

$$$$