636822
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.1700    0.6706    0.0004 O   0  0  0  0  0  0  0  0  0  1
    6.9896   -2.2099   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    4.6363   -3.5464   -0.0003 O   0  0  0  0  0  0  0  0  0  3
    4.6451    0.6571    0.0002 C   0  0  0  0  0  0  0  0  0  4
    3.3714   -0.0603    0.0002 C   0  0  0  0  0  0  0  0  0  5
    5.7881   -1.4869   -0.0002 C   0  0  0  0  0  0  0  0  0  6
    4.6306   -2.1440   -0.0001 C   0  0  0  0  0  0  0  0  0  7
    5.7934   -0.0177   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    3.3643   -1.3948    0.0001 C   0  0  0  0  0  0  0  0  0  9
    4.6557    2.1187    0.0003 C   0  0  0  0  0  0  0  0  0 10
    5.8122    2.7778    0.0003 C   0  0  0  0  0  0  0  0  0 11
    1.0254   -0.1974    0.0004 C   0  0  0  0  0  0  0  0  0 12
    8.1213   -1.3291   -0.0004 C   0  0  0  0  0  0  0  0  0 13
    5.8198    4.2784    0.0004 C   0  0  0  0  0  0  0  0  0 14
    3.3007   -4.0680   -0.0002 C   0  0  0  0  0  0  0  0  0 15
    6.7404    0.5219   -0.0001 H   0  0  0  0  0  0  0  0  0 16
    2.4161   -1.9323    0.0001 H   0  0  0  0  0  0  0  0  0 17
    3.7153    2.6698    0.0005 H   0  0  0  0  0  0  0  0  0 18
    6.7532    2.2278    0.0001 H   0  0  0  0  0  0  0  0  0 19
    0.1147    0.4014    0.0006 H   0  0  0  0  0  0  0  0  0 20
    1.0460   -0.8267    0.8902 H   0  0  0  0  0  0  0  0  0 21
    1.0459   -0.8265   -0.8895 H   0  0  0  0  0  0  0  0  0 22
    9.0394   -1.9165   -0.0005 H   0  0  0  0  0  0  0  0  0 23
    8.0930   -0.7004    0.8896 H   0  0  0  0  0  0  0  0  0 24
    8.0928   -0.7002   -0.8902 H   0  0  0  0  0  0  0  0  0 25
    6.8491    4.6370    0.0004 H   0  0  0  0  0  0  0  0  0 26
    5.3081    4.6447    0.8904 H   0  0  0  0  0  0  0  0  0 27
    5.3079    4.6449   -0.8894 H   0  0  0  0  0  0  0  0  0 28
    3.3355   -5.1574   -0.0003 H   0  0  0  0  0  0  0  0  0 29
    2.7748   -3.7217   -0.8900 H   0  0  0  0  0  0  0  0  0 30
    2.7750   -3.7219    0.8898 H   0  0  0  0  0  0  0  0  0 31
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  3  7  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4  8  2  0  0  0
  4 10  1  0  0  0
  5  9  2  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 14  1  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJyKEMRqAMCIlwBUKqAfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
RKFAZBXYICVSKP-AATRIKPKSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
208.11

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.254

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=C(C=C1OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4  5  8
4  8  8
5  9  8
6  7  8
6  8  8
7  9  8

$$$$
