9921021
  -OEChem-10092309252D

 29 30  0     0  0  0  0  0  0999 V2000
   10.7404    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9921021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAMyDoAABACIAiDSCAACCAAgIAAIiAAGiMgdJiKEMRqgMCIkwBEOqYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
VOZJBFJHMHRLDN-ZUVMSYQZSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
232.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=CC=CC1=CC2=C(C=C1)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
5  6  8
5  8  8
6  9  8
7  10  8
7  8  8
9  10  8

$$$$
