1711945
  DSViewer          3D                             0

 49 48  0  0  0  0  0  0  0  0999 V2000
   15.8401   -1.1390   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    9.5738    0.6295   -0.0000 C   0  0  0  0  0  0  0  0  0  2
    8.3639   -0.3297    0.0003 C   0  0  0  0  0  0  0  0  0  3
    4.6450    0.7114    0.0001 C   0  0  0  0  0  0  0  0  0  4
    5.9001   -0.1294    0.0003 C   0  0  0  0  0  0  0  0  0  5
   10.8736   -0.1410    0.0001 C   0  0  0  0  0  0  0  0  0  6
    7.0901    0.4730    0.0001 C   0  0  0  0  0  0  0  0  0  7
    3.3862   -0.1815    0.0003 C   0  0  0  0  0  0  0  0  0  8
   12.0283    0.5264   -0.0002 C   0  0  0  0  0  0  0  0  0  9
   13.3441   -0.2039   -0.0001 C   0  0  0  0  0  0  0  0  0 10
    5.8108   -1.6363    0.0007 C   0  0  0  0  0  0  0  0  0 11
   10.8679   -1.6506    0.0006 C   0  0  0  0  0  0  0  0  0 12
   14.4955    0.8190   -0.0006 C   0  0  0  0  0  0  0  0  0 13
    2.1570    0.6866    0.0002 C   0  0  0  0  0  0  0  0  0 14
    0.9382    0.1450    0.0003 C   0  0  0  0  0  0  0  0  0 15
   15.8120    0.0970   -0.0005 C   0  0  0  0  0  0  0  0  0 16
   -0.2714    1.0343    0.0001 C   0  0  0  0  0  0  0  0  0 17
    0.7657   -1.3502    0.0005 C   0  0  0  0  0  0  0  0  0 18
   17.0950    0.8768   -0.0009 C   0  0  0  0  0  0  0  0  0 19
    9.5313    1.2569   -0.8904 H   0  0  0  0  0  0  0  0  0 20
    9.5314    1.2574    0.8899 H   0  0  0  0  0  0  0  0  0 21
    8.3979   -0.9581   -0.8897 H   0  0  0  0  0  0  0  0  0 22
    8.3979   -0.9576    0.8906 H   0  0  0  0  0  0  0  0  0 23
    4.6366    1.3407    0.8901 H   0  0  0  0  0  0  0  0  0 24
    4.6366    1.3403   -0.8901 H   0  0  0  0  0  0  0  0  0 25
    7.1412    1.5618   -0.0001 H   0  0  0  0  0  0  0  0  0 26
    3.3868   -0.8107   -0.8897 H   0  0  0  0  0  0  0  0  0 27
    3.3869   -0.8104    0.8906 H   0  0  0  0  0  0  0  0  0 28
   12.0188    1.6164   -0.0005 H   0  0  0  0  0  0  0  0  0 29
   13.4131   -0.8288    0.8903 H   0  0  0  0  0  0  0  0  0 30
   13.4129   -0.8295   -0.8900 H   0  0  0  0  0  0  0  0  0 31
    6.8150   -2.0603    0.0008 H   0  0  0  0  0  0  0  0  0 32
    5.2765   -1.9693   -0.8891 H   0  0  0  0  0  0  0  0  0 33
    5.2765   -1.9689    0.8907 H   0  0  0  0  0  0  0  0  0 34
   11.8939   -2.0183    0.0006 H   0  0  0  0  0  0  0  0  0 35
   10.3527   -2.0127   -0.8892 H   0  0  0  0  0  0  0  0  0 36
   10.3528   -2.0122    0.8906 H   0  0  0  0  0  0  0  0  0 37
   14.4248    1.4438   -0.8909 H   0  0  0  0  0  0  0  0  0 38
   14.4250    1.4444    0.8894 H   0  0  0  0  0  0  0  0  0 39
    2.2640    1.7713   -0.0000 H   0  0  0  0  0  0  0  0  0 40
   -0.2967   -1.5939    0.0006 H   0  0  0  0  0  0  0  0  0 41
   -1.1731    0.4219    0.0002 H   0  0  0  0  0  0  0  0  0 42
   -0.2603    1.6635   -0.8899 H   0  0  0  0  0  0  0  0  0 43
   -0.2603    1.6638    0.8899 H   0  0  0  0  0  0  0  0  0 44
    1.2343   -1.7704    0.8905 H   0  0  0  0  0  0  0  0  0 45
    1.2343   -1.7707   -0.8893 H   0  0  0  0  0  0  0  0  0 46
   16.8723    1.9437   -0.0013 H   0  0  0  0  0  0  0  0  0 47
   17.6727    0.6265   -0.8908 H   0  0  0  0  0  0  0  0  0 48
   17.6729    0.6271    0.8890 H   0  0  0  0  0  0  0  0  0 49
  1 16  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  7  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  9  2  0  0  0
  6 12  1  0  0  0
  7 26  1  0  0  0
  8 14  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 13  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 16 19  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 41  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1711945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,9E)-6,10,14-trimethyl-2-pentadeca-5,9,13-trienone

> <PUBCHEM_IUPAC_NAME>
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
LTUMRKDLVGQMJU-IUBLYSDUSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
262.23

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
262.43

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$