57042763
  -OEChem-04232410182D

 57 56  0     1  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  2  3  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57042763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_CAS_NAME>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_NAME>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,11,15-tetramethylhexadeca-2,4-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h8,14-19H,6-7,9-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHWZONFHOKKFAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
292.276615768

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CC=CC(=CC=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)CCCC(C)CC=CC(=CC=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.276615768

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  1
18  20  1
2  10  3
8  13  3

$$$$