23676745
  -OEChem-11232513282D

 16 14  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23676745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAACIACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium (2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium sorbate

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

> <PUBCHEM_IUPAC_INCHIKEY>
CHHHXKFHOYLYRE-STWYSWDKSA-M

> <PUBCHEM_EXACT_MASS>
150.00831095

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7KO2

> <PUBCHEM_MOLECULAR_WEIGHT>
150.22

> <PUBCHEM_SMILES>
C/C=C/C=C/C(=O)[O-].[K+]

> <PUBCHEM_CONNECTIVITY_SMILES>
CC=CC=CC(=O)[O-].[K+]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.00831095

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
