9862
  DSViewer          3D                             0

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.2412   -1.1106   -0.0007 O   0  0  0  0  0  0  0  0  0  1
    4.8162   -0.0273   -0.0001 C   0  0  0  0  0  0  0  0  0  2
    6.0230    0.9265    0.0002 C   0  0  0  0  0  0  0  0  0  3
    3.5447    0.7741    0.0004 C   0  0  0  0  0  0  0  0  0  4
    2.3576    0.1671    0.0003 C   0  0  0  0  0  0  0  0  0  5
    7.2910    0.1247   -0.0002 C   0  0  0  0  0  0  0  0  0  6
    1.1015    0.9887    0.0007 C   0  0  0  0  0  0  0  0  0  7
    2.2673   -1.3356   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    8.6198    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  9
    4.8496   -0.6552   -0.8905 H   0  0  0  0  0  0  0  0  0 10
    4.8498   -0.6559    0.8898 H   0  0  0  0  0  0  0  0  0 11
    5.9899    1.5551   -0.8897 H   0  0  0  0  0  0  0  0  0 12
    5.9900    1.5544    0.8906 H   0  0  0  0  0  0  0  0  0 13
    3.5935    1.8630    0.0007 H   0  0  0  0  0  0  0  0  0 14
    0.2346    0.3281    0.0006 H   0  0  0  0  0  0  0  0  0 15
    1.0782    1.6181   -0.8889 H   0  0  0  0  0  0  0  0  0 16
    1.0784    1.6175    0.8908 H   0  0  0  0  0  0  0  0  0 17
    1.2199   -1.6372   -0.0002 H   0  0  0  0  0  0  0  0  0 18
    2.7584   -1.7299    0.8894 H   0  0  0  0  0  0  0  0  0 19
    2.7582   -1.7292   -0.8903 H   0  0  0  0  0  0  0  0  0 20
    8.4643    1.9012    0.0005 H   0  0  0  0  0  0  0  0  0 21
    9.1807    0.5371   -0.8900 H   0  0  0  0  0  0  0  0  0 22
    9.1808    0.5364    0.8898 H   0  0  0  0  0  0  0  0  0 23
  1  6  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  9  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  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>
9862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylhept-5-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-5-hepten-2-one

> <PUBCHEM_IUPAC_NAME>
6-methylhept-5-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylhept-5-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methylhept-5-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHEPJGULSIKKTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
126.104

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
126.196

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=O)C)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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
