10408
  DSViewer          3D                             0

 55 54  0  0  0  0  0  0  0  0999 V2000
   15.9131   -0.9158   -0.2538 O   0  0  0  0  0  0  0  0  0  1
    5.7829   -0.0077   -0.0379 C   0  0  3  0  0  0  0  0  0  2
    7.0837    0.7867    0.2414 C   0  0  0  0  0  0  0  0  0  3
    8.3381   -0.0772   -0.0390 C   0  0  0  0  0  0  0  0  0  4
   10.8927   -0.0398   -0.0412 C   0  0  3  0  0  0  0  0  0  5
    9.6031    0.7896    0.1784 C   0  0  0  0  0  0  0  0  0  6
    4.5664    0.8972    0.2788 C   0  0  0  0  0  0  0  0  0  7
    3.2396    0.1598   -0.0144 C   0  0  0  0  0  0  0  0  0  8
   12.1211    0.8811    0.1568 C   0  0  0  0  0  0  0  0  0  9
    2.0555    1.0749    0.3743 C   0  0  0  0  0  0  0  0  0 10
    5.7457   -0.4304   -1.5215 C   0  0  0  0  0  0  0  0  0 11
    0.7101    0.4117   -0.0002 C   0  0  0  0  0  0  0  0  0 12
   10.9422   -1.1997    0.9757 C   0  0  0  0  0  0  0  0  0 13
   13.4345    0.0946   -0.0520 C   0  0  0  0  0  0  0  0  0 14
   14.6320    1.0511    0.1320 C   0  0  0  0  0  0  0  0  0 15
   -0.4480    1.3407    0.4125 C   0  0  0  0  0  0  0  0  0 16
    0.5629   -0.9390    0.7277 C   0  0  0  0  0  0  0  0  0 17
   15.9252    0.3037   -0.0359 C   0  0  0  0  0  0  0  0  0 18
   17.2341    1.0322    0.0680 C   0  0  0  0  0  0  0  0  0 19
    5.7491   -0.9029    0.6000 H   0  0  0  0  0  0  0  0  0 20
    7.1075    1.6670   -0.4009 H   0  0  0  0  0  0  0  0  0 21
    7.0928    1.0980    1.2860 H   0  0  0  0  0  0  0  0  0 22
    8.3561   -0.9279    0.6422 H   0  0  0  0  0  0  0  0  0 23
    8.3128   -0.4356   -1.0681 H   0  0  0  0  0  0  0  0  0 24
   10.9017   -0.4457   -1.0631 H   0  0  0  0  0  0  0  0  0 25
    9.5903    1.6207   -0.5267 H   0  0  0  0  0  0  0  0  0 26
    9.5982    1.1767    1.1973 H   0  0  0  0  0  0  0  0  0 27
    4.5941    1.1766    1.3320 H   0  0  0  0  0  0  0  0  0 28
    4.6194    1.7948   -0.3373 H   0  0  0  0  0  0  0  0  0 29
    3.1823   -0.0799   -1.0762 H   0  0  0  0  0  0  0  0  0 30
    3.1968   -0.7600    0.5690 H   0  0  0  0  0  0  0  0  0 31
   12.0753    1.6980   -0.5634 H   0  0  0  0  0  0  0  0  0 32
   12.1044    1.2867    1.1685 H   0  0  0  0  0  0  0  0  0 33
    2.0794    1.2545    1.4492 H   0  0  0  0  0  0  0  0  0 34
    2.1470    2.0233   -0.1551 H   0  0  0  0  0  0  0  0  0 35
    4.8306   -0.9891   -1.7178 H   0  0  0  0  0  0  0  0  0 36
    6.6087   -1.0584   -1.7426 H   0  0  0  0  0  0  0  0  0 37
    5.7714    0.4573   -2.1535 H   0  0  0  0  0  0  0  0  0 38
    0.6754    0.2469   -1.0870 H   0  0  0  0  0  0  0  0  0 39
   11.8503   -1.7820    0.8195 H   0  0  0  0  0  0  0  0  0 40
   10.0717   -1.8413    0.8385 H   0  0  0  0  0  0  0  0  0 41
   10.9397   -0.7961    1.9883 H   0  0  0  0  0  0  0  0  0 42
   13.4966   -0.7121    0.6784 H   0  0  0  0  0  0  0  0  0 43
   13.4530   -0.3236   -1.0584 H   0  0  0  0  0  0  0  0  0 44
   14.5761    1.8450   -0.6128 H   0  0  0  0  0  0  0  0  0 45
   14.5949    1.4860    1.1308 H   0  0  0  0  0  0  0  0  0 46
   -1.3984    0.8761    0.1499 H   0  0  0  0  0  0  0  0  0 47
   -0.3536    2.2934   -0.1086 H   0  0  0  0  0  0  0  0  0 48
   -0.4124    1.5106    1.4886 H   0  0  0  0  0  0  0  0  0 49
   -0.3883   -1.3968    0.4562 H   0  0  0  0  0  0  0  0  0 50
    0.5931   -0.7768    1.8051 H   0  0  0  0  0  0  0  0  0 51
    1.3796   -1.5998    0.4371 H   0  0  0  0  0  0  0  0  0 52
   17.0482    2.0887    0.2607 H   0  0  0  0  0  0  0  0  0 53
   17.7852    0.9253   -0.8664 H   0  0  0  0  0  0  0  0  0 54
   17.8205    0.6121    0.8852 H   0  0  0  0  0  0  0  0  0 55
  1 18  2  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 16  1  0  0  0
 12 17  1  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 18  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,10,14-trimethylpentadecan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,10,14-trimethyl-2-pentadecanone

> <PUBCHEM_IUPAC_NAME>
6,10,14-trimethylpentadecan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,10,14-trimethylpentadecan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,10,14-trimethylpentadecan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHWDWIHXSPCOKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
268.277

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O

> <PUBCHEM_MOLECULAR_WEIGHT>
268.478

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  20  3
5  25  3

$$$$
