59086508
  -OEChem-05092409272D

 41 41  0     0  0  0  0  0  0999 V2000
    7.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59086508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAEAAEgIAAIAAAAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-2,3-dimethyl-5-(2,6,6-trimethyl-1-cyclohexenyl)penta-2,4-dienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal

> <PUBCHEM_IUPAC_NAME>
(2Z,4E)-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O/c1-12(14(3)11-17)8-9-15-13(2)7-6-10-16(15,4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+,14-12-

> <PUBCHEM_IUPAC_INCHIKEY>
PZWOSTXAPZPRBX-BYKJOZEVSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
232.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
232.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=C(C)C=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C(/C)\C=O)/C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$