637564
  DSViewer          3D                             0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.4875    0.3091    0.0003 O   0  0  0  0  0  0  0  0  0  1
    6.3759   -0.3604    0.0002 C   0  0  0  0  0  0  0  0  0  2
    5.2446    0.3407   -0.0002 C   0  0  0  0  0  0  0  0  0  3
    7.6981    0.3499   -0.0004 C   0  0  0  0  0  0  0  0  0  4
    3.9574   -0.3512    0.0004 C   0  0  0  0  0  0  0  0  0  5
    2.8263    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.5383   -0.3419    0.0006 C   0  0  0  0  0  0  0  0  0  7
    6.3422   -1.4499    0.0009 H   0  0  0  0  0  0  0  0  0  8
    5.2782    1.4302   -0.0009 H   0  0  0  0  0  0  0  0  0  9
    8.5049   -0.3831   -0.0000 H   0  0  0  0  0  0  0  0  0 10
    7.7756    0.9752    0.8890 H   0  0  0  0  0  0  0  0  0 11
    7.7755    0.9740   -0.8908 H   0  0  0  0  0  0  0  0  0 12
    3.9238   -1.4407    0.0012 H   0  0  0  0  0  0  0  0  0 13
    2.8601    1.4395   -0.0007 H   0  0  0  0  0  0  0  0  0 14
    1.5047   -1.4313    0.0014 H   0  0  0  0  0  0  0  0  0 15
  1  7  2  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAAAAAICAAAAEAIAAAAAQAAAAAAAAAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-hexa-2,4-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

> <PUBCHEM_IUPAC_INCHIKEY>
BATOPAZDIZEVQF-MQQKCMAXSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
96.0575

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
96.1271

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.0575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
