6428432
  DSViewer          3D                             0

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.6489    1.2079    0.0004 O   0  0  0  0  0  0  0  0  0  1
    7.1613   -0.3053    0.0001 C   0  0  0  0  0  0  0  0  0  2
    5.9172   -0.8115   -0.0000 C   0  0  0  0  0  0  0  0  0  3
    2.1444   -0.2321    0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.6454   -0.0279    0.0001 C   0  0  0  0  0  0  0  0  0  5
    8.3201   -1.2586   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    7.4506    1.1757    0.0005 C   0  0  0  0  0  0  0  0  0  7
    3.3651   -0.7861   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    0.9435   -1.1352   -0.0001 C   0  0  0  0  0  0  0  0  0  9
    1.9413    1.2247    0.0006 C   0  0  0  0  0  0  0  0  0 10
    0.7109    1.7334    0.0007 C   0  0  0  0  0  0  0  0  0 11
    5.8269   -1.8978   -0.0003 H   0  0  0  0  0  0  0  0  0 12
    8.5287    1.3359    0.0005 H   0  0  0  0  0  0  0  0  0 13
    7.0161    1.6311    0.8905 H   0  0  0  0  0  0  0  0  0 14
    7.0162    1.6315   -0.8893 H   0  0  0  0  0  0  0  0  0 15
    9.2538   -0.6963    0.0001 H   0  0  0  0  0  0  0  0  0 16
    8.2747   -1.8862   -0.8901 H   0  0  0  0  0  0  0  0  0 17
    8.2747   -1.8867    0.8896 H   0  0  0  0  0  0  0  0  0 18
    3.4243   -1.8745   -0.0003 H   0  0  0  0  0  0  0  0  0 19
    0.0351   -0.5327    0.0001 H   0  0  0  0  0  0  0  0  0 20
    0.9614   -1.7647    0.8897 H   0  0  0  0  0  0  0  0  0 21
    0.9614   -1.7642   -0.8901 H   0  0  0  0  0  0  0  0  0 22
    2.8033    1.8918    0.0007 H   0  0  0  0  0  0  0  0  0 23
   -0.1534    1.0693    0.0006 H   0  0  0  0  0  0  0  0  0 24
    0.5680    2.8140    0.0010 H   0  0  0  0  0  0  0  0  0 25
  1  5  2  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  8  2  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAICAAAAEgIAAAAAQAAAAAAAAAIgQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-2,6-dimethylocta-2,5,7-trien-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-2,6-dimethyl-4-octa-2,5,7-trienone

> <PUBCHEM_IUPAC_NAME>
(5Z)-2,6-dimethylocta-2,5,7-trien-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-2,6-dimethylocta-2,5,7-trien-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-2,6-dimethylocta-2,5,7-trien-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
XUINKEIPBTYUJP-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC(=O)/C=C(/C)\C=C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
