1549778
  DSViewer          3D                             0

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.1017    1.2772    0.0002 O   0  0  0  0  0  0  0  0  0  1
    7.3069   -0.6629    0.0002 C   0  0  0  0  0  0  0  0  0  2
    6.0327    0.1448    0.0001 C   0  0  0  0  0  0  0  0  0  3
    8.5411    0.2602   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.5675    0.2766    0.0003 C   0  0  0  0  0  0  0  0  0  5
    4.8604   -0.4894    0.0003 C   0  0  0  0  0  0  0  0  0  6
    2.3914   -0.7156    0.0004 C   0  0  0  0  0  0  0  0  0  7
    9.7882   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  8
    6.0824    1.6539   -0.0001 C   0  0  0  0  0  0  0  0  0  9
   10.9939   -0.0103   -0.0001 C   0  0  0  0  0  0  0  0  0 10
    1.0961    0.0409    0.0004 C   0  0  0  0  0  0  0  0  0 11
   12.2229   -0.8719   -0.0000 C   0  0  0  0  0  0  0  0  0 12
   11.1320    1.4885   -0.0004 C   0  0  0  0  0  0  0  0  0 13
   -0.2069   -0.7042    0.0005 C   0  0  0  0  0  0  0  0  0 14
    7.3312   -1.2914    0.8904 H   0  0  0  0  0  0  0  0  0 15
    7.3311   -1.2917   -0.8899 H   0  0  0  0  0  0  0  0  0 16
    8.5254    0.8889   -0.8903 H   0  0  0  0  0  0  0  0  0 17
    8.5255    0.8893    0.8900 H   0  0  0  0  0  0  0  0  0 18
    3.5154    0.9036    0.8903 H   0  0  0  0  0  0  0  0  0 19
    3.5154    0.9034   -0.8900 H   0  0  0  0  0  0  0  0  0 20
    4.8391   -1.5791    0.0005 H   0  0  0  0  0  0  0  0  0 21
    2.4455   -1.3425   -0.8896 H   0  0  0  0  0  0  0  0  0 22
    2.4455   -1.3422    0.8907 H   0  0  0  0  0  0  0  0  0 23
    9.7058   -1.6662    0.0002 H   0  0  0  0  0  0  0  0  0 24
    5.0675    2.0514   -0.0001 H   0  0  0  0  0  0  0  0  0 25
    6.6078    2.0004   -0.8901 H   0  0  0  0  0  0  0  0  0 26
    6.6079    2.0008    0.8896 H   0  0  0  0  0  0  0  0  0 27
   12.1885    1.7565   -0.0005 H   0  0  0  0  0  0  0  0  0 28
   10.6539    1.8981    0.8895 H   0  0  0  0  0  0  0  0  0 29
   10.6538    1.8978   -0.8903 H   0  0  0  0  0  0  0  0  0 30
   13.1106   -0.2395   -0.0002 H   0  0  0  0  0  0  0  0  0 31
   12.2259   -1.5016   -0.8898 H   0  0  0  0  0  0  0  0  0 32
   12.2260   -1.5013    0.8899 H   0  0  0  0  0  0  0  0  0 33
   -0.0127   -1.7767    0.0007 H   0  0  0  0  0  0  0  0  0 34
   -0.7778   -0.4389   -0.8894 H   0  0  0  0  0  0  0  0  0 35
   -0.7777   -0.4387    0.8904 H   0  0  0  0  0  0  0  0  0 36
  1 11  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  6  2  0  0  0
  3  9  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  7 11  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  2  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-6,10-dimethyl-2-undeca-5,9-dienone

> <PUBCHEM_IUPAC_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
HNZUNIKWNYHEJJ-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
194.167

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
194.313

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$