6428431
  DSViewer          3D                             0

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.5133    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  1
    7.9939   -0.0938    0.0001 C   0  0  0  0  0  0  0  0  0  2
    6.7403   -0.5758    0.0001 C   0  0  0  0  0  0  0  0  0  3
    2.9574    0.0314    0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.4822    0.2305    0.0001 C   0  0  0  0  0  0  0  0  0  5
    9.1343   -1.0691    0.0001 C   0  0  0  0  0  0  0  0  0  6
    8.3123    1.3815    0.0001 C   0  0  0  0  0  0  0  0  0  7
    4.1850   -0.5122    0.0002 C   0  0  0  0  0  0  0  0  0  8
    2.7155    1.5231    0.0003 C   0  0  0  0  0  0  0  0  0  9
    1.7990   -0.8658    0.0005 C   0  0  0  0  0  0  0  0  0 10
    0.5639   -0.3681    0.0005 C   0  0  0  0  0  0  0  0  0 11
    6.6299   -1.6602    0.0001 H   0  0  0  0  0  0  0  0  0 12
    9.3934    1.5204    0.0001 H   0  0  0  0  0  0  0  0  0 13
    7.8869    1.8455    0.8900 H   0  0  0  0  0  0  0  0  0 14
    7.8869    1.8455   -0.8897 H   0  0  0  0  0  0  0  0  0 15
   10.0786   -0.5248    0.0001 H   0  0  0  0  0  0  0  0  0 16
    9.0769   -1.6960   -0.8898 H   0  0  0  0  0  0  0  0  0 17
    9.0769   -1.6960    0.8900 H   0  0  0  0  0  0  0  0  0 18
    4.2411   -1.6008    0.0003 H   0  0  0  0  0  0  0  0  0 19
    1.6430    1.7178    0.0003 H   0  0  0  0  0  0  0  0  0 20
    3.1642    1.9645   -0.8897 H   0  0  0  0  0  0  0  0  0 21
    3.1644    1.9646    0.8901 H   0  0  0  0  0  0  0  0  0 22
    1.9489   -1.9454    0.0005 H   0  0  0  0  0  0  0  0  0 23
    0.4113    0.7112    0.0005 H   0  0  0  0  0  0  0  0  0 24
   -0.2944   -1.0399    0.0006 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>
6428431

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-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-VQHVLOKHSA-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

$$$$
