10248
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4502    3.5556   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    2.1586    2.0253   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    7.0783    2.0899    0.0003 O   0  0  0  0  0  0  0  0  0  3
    4.6685   -0.7092    0.0003 C   0  0  0  0  0  0  0  0  0  4
    4.6929   -2.2112    0.0005 C   0  0  0  0  0  0  0  0  0  5
    5.8084   -0.0291    0.0004 C   0  0  0  0  0  0  0  0  0  6
    3.4064    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  7
    3.3837    1.3334   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    5.8186    1.4472    0.0002 C   0  0  0  0  0  0  0  0  0  9
    4.6348    2.1133   -0.0001 C   0  0  0  0  0  0  0  0  0 10
    3.2894   -2.7452    0.0002 C   0  0  0  0  0  0  0  0  0 11
    5.6032    4.4089   -0.0003 C   0  0  0  0  0  0  0  0  0 12
    1.0410    1.1226   -0.0005 C   0  0  0  0  0  0  0  0  0 13
    8.1578    1.1415    0.0005 C   0  0  0  0  0  0  0  0  0 14
    3.0782   -4.0594    0.0002 C   0  0  0  0  0  0  0  0  0 15
    5.2139   -2.5642   -0.8895 H   0  0  0  0  0  0  0  0  0 16
    5.2135   -2.5640    0.8908 H   0  0  0  0  0  0  0  0  0 17
    6.7544   -0.5706    0.0006 H   0  0  0  0  0  0  0  0  0 18
    2.4702   -0.5570   -0.0000 H   0  0  0  0  0  0  0  0  0 19
    2.4441   -2.0570    0.0001 H   0  0  0  0  0  0  0  0  0 20
    5.2844    5.4512   -0.0005 H   0  0  0  0  0  0  0  0  0 21
    6.2014    4.2123   -0.8900 H   0  0  0  0  0  0  0  0  0 22
    6.2011    4.2125    0.8897 H   0  0  0  0  0  0  0  0  0 23
    0.1124    1.6934   -0.0007 H   0  0  0  0  0  0  0  0  0 24
    1.0805    0.4945    0.8895 H   0  0  0  0  0  0  0  0  0 25
    1.0808    0.4943   -0.8903 H   0  0  0  0  0  0  0  0  0 26
    9.1092    1.6732    0.0006 H   0  0  0  0  0  0  0  0  0 27
    8.0922    0.5153   -0.8893 H   0  0  0  0  0  0  0  0  0 28
    8.0919    0.5155    0.8905 H   0  0  0  0  0  0  0  0  0 29
    3.9238   -4.7472    0.0003 H   0  0  0  0  0  0  0  0  0 30
    2.0598   -4.4477    0.0000 H   0  0  0  0  0  0  0  0  0 31
  1 10  1  0  0  0
  1 12  1  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5 11  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
 11 15  2  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJyKEMRqAMCIlwBUKqAeA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-1,2,3-trimethoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-trimethoxy-5-prop-2-enylbenzene

> <PUBCHEM_IUPAC_NAME>
1,2,3-trimethoxy-5-prop-2-enylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-trimethoxy-5-prop-2-enyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-1,2,3-trimethoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BPLQKQKXWHCZSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
208.11

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.254

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)CC=C

> <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>
0

> <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  6  8
4  7  8
6  9  8
7  8  8
8  10  8
9  10  8

$$$$
