1549237
  DSViewer          3D                             0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.2897    0.4319   -0.0000 O   0  5  0  0  0  0  0  0  0  1
    1.4651   -1.5183   -0.0006 O   0  0  0  0  0  0  0  0  0  2
    5.1783    0.4516    0.0004 C   0  0  0  0  0  0  0  0  0  3
    6.3189   -0.2342    0.0002 C   0  0  0  0  0  0  0  0  0  4
    3.9009   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  5
    7.6314    0.4937    0.0006 C   0  0  0  0  0  0  0  0  0  6
    2.7605    0.4283    0.0002 C   0  0  0  0  0  0  0  0  0  7
    1.4836   -0.2823   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    5.1972    1.5414    0.0008 H   0  0  0  0  0  0  0  0  0  9
    6.2998   -1.3241   -0.0002 H   0  0  0  0  0  0  0  0  0 10
    3.8820   -1.3472   -0.0004 H   0  0  0  0  0  0  0  0  0 11
    8.4479   -0.2283    0.0003 H   0  0  0  0  0  0  0  0  0 12
    7.7004    1.1191    0.8907 H   0  0  0  0  0  0  0  0  0 13
    7.7005    1.1198   -0.8891 H   0  0  0  0  0  0  0  0  0 14
    2.7787    1.5182    0.0006 H   0  0  0  0  0  0  0  0  0 15
  1  8  1  0  0  0
  2  8  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1549237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
117

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAACIACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sorbate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+

> <PUBCHEM_IUPAC_INCHIKEY>
WSWCOQWTEOXDQX-MQQKCMAXSA-M

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
111.045

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
111.119

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.045

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$