142390
  DSViewer          3D                             0

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.1952    1.9360   -0.0006 O   0  0  0  0  0  0  0  0  0  1
    3.5446   -0.2230    0.0002 C   0  0  0  0  0  0  0  0  0  2
    2.3573    0.7556   -0.0002 C   0  0  0  0  0  0  0  0  0  3
    4.8326    0.5521   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    6.0066   -0.0792    0.0002 C   0  0  0  0  0  0  0  0  0  5
    1.0392   -0.0394    0.0001 C   0  0  0  0  0  0  0  0  0  6
    6.0634   -1.5852    0.0008 C   0  0  0  0  0  0  0  0  0  7
    7.2462    0.7010   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    8.5787    0.0061    0.0002 C   0  0  0  0  0  0  0  0  0  9
    3.4983   -0.8500    0.8905 H   0  0  0  0  0  0  0  0  0 10
    3.4983   -0.8507   -0.8898 H   0  0  0  0  0  0  0  0  0 11
    2.4034    1.3833    0.8897 H   0  0  0  0  0  0  0  0  0 12
    2.4033    1.3827   -0.8905 H   0  0  0  0  0  0  0  0  0 13
    4.8062    1.6417   -0.0006 H   0  0  0  0  0  0  0  0  0 14
    0.1970    0.6525   -0.0001 H   0  0  0  0  0  0  0  0  0 15
    0.9929   -0.6669    0.8902 H   0  0  0  0  0  0  0  0  0 16
    0.9929   -0.6675   -0.8895 H   0  0  0  0  0  0  0  0  0 17
    7.1038   -1.9101    0.0009 H   0  0  0  0  0  0  0  0  0 18
    5.5637   -1.9685   -0.8889 H   0  0  0  0  0  0  0  0  0 19
    5.5637   -1.9677    0.8908 H   0  0  0  0  0  0  0  0  0 20
    8.4262   -1.0732    0.0007 H   0  0  0  0  0  0  0  0  0 21
    9.1388    0.2937    0.8900 H   0  0  0  0  0  0  0  0  0 22
    9.1389    0.2930   -0.8897 H   0  0  0  0  0  0  0  0  0 23
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylhept-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-hepten-2-one

> <PUBCHEM_IUPAC_NAME>
3-methylhept-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylhept-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylhept-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IZBMUZVSTLWUTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
126.104

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
126.196

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  1

$$$$
