5284507
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.2630   -0.7455   -0.8390 O   0  0  0  0  0  0  0  0  0  1
    1.6835   -0.3079    0.4626 C   0  0  3  0  0  0  0  0  0  2
    3.0301    0.4381    0.3284 C   0  0  0  0  0  0  0  0  0  3
    4.1192   -0.5036   -0.2359 C   0  0  0  0  0  0  0  0  0  4
    5.4347    0.2264   -0.2187 C   0  0  0  0  0  0  0  0  0  5
    6.5972   -0.4324   -0.2710 C   0  0  0  0  0  0  0  0  0  6
    7.8846    0.3555   -0.2098 C   0  0  0  0  0  0  0  0  0  7
    1.8608   -1.5224    1.3939 C   0  0  0  0  0  0  0  0  0  8
    0.6542    0.6263    1.0579 C   0  0  0  0  0  0  0  0  0  9
    9.1136   -0.5779   -0.1556 C   0  0  0  0  0  0  0  0  0 10
    6.6189   -1.9391   -0.3426 C   0  0  0  0  0  0  0  0  0 11
   10.3581    0.2618   -0.0287 C   0  0  0  0  0  0  0  0  0 12
   11.5674   -0.2995    0.0162 C   0  0  0  0  0  0  0  0  0 13
    0.2445    1.7116    0.4034 C   0  0  0  0  0  0  0  0  0 14
   12.7852    0.5693    0.1481 C   0  0  0  0  0  0  0  0  0 15
   11.7216   -1.7939   -0.0649 C   0  0  0  0  0  0  0  0  0 16
    2.9046    1.2853   -0.3457 H   0  0  0  0  0  0  0  0  0 17
    3.3402    0.7969    1.3099 H   0  0  0  0  0  0  0  0  0 18
    4.1873   -1.3991    0.3818 H   0  0  0  0  0  0  0  0  0 19
    3.8681   -0.7852   -1.2586 H   0  0  0  0  0  0  0  0  0 20
    5.4402    1.3149   -0.1625 H   0  0  0  0  0  0  0  0  0 21
    7.9570    0.9860   -1.0959 H   0  0  0  0  0  0  0  0  0 22
    7.8752    0.9816    0.6824 H   0  0  0  0  0  0  0  0  0 23
    2.1798   -1.1820    2.3790 H   0  0  0  0  0  0  0  0  0 24
    2.6149   -2.1916    0.9795 H   0  0  0  0  0  0  0  0  0 25
    0.9134   -2.0540    1.4830 H   0  0  0  0  0  0  0  0  0 26
    0.2395    0.4073    2.0418 H   0  0  0  0  0  0  0  0  0 27
    9.0310   -1.2420    0.7048 H   0  0  0  0  0  0  0  0  0 28
    9.1635   -1.1704   -1.0691 H   0  0  0  0  0  0  0  0  0 29
    7.6512   -2.2869   -0.3778 H   0  0  0  0  0  0  0  0  0 30
    6.0944   -2.2683   -1.2397 H   0  0  0  0  0  0  0  0  0 31
    6.1266   -2.3523    0.5378 H   0  0  0  0  0  0  0  0  0 32
    1.1559    0.0304   -1.4427 H   0  0  0  0  0  0  0  0  0 33
   10.2688    1.3466    0.0274 H   0  0  0  0  0  0  0  0  0 34
    0.6523    1.9407   -0.5811 H   0  0  0  0  0  0  0  0  0 35
   -0.4986    2.3707    0.8524 H   0  0  0  0  0  0  0  0  0 36
   13.6778   -0.0559    0.1685 H   0  0  0  0  0  0  0  0  0 37
   12.7237    1.1441    1.0723 H   0  0  0  0  0  0  0  0  0 38
   12.8393    1.2513   -0.7004 H   0  0  0  0  0  0  0  0  0 39
   12.7788   -2.0540   -0.0116 H   0  0  0  0  0  0  0  0  0 40
   11.3070   -2.1519   -1.0072 H   0  0  0  0  0  0  0  0  0 41
   11.1910   -2.2600    0.7654 H   0  0  0  0  0  0  0  0  0 42
  1  2  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7 10  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 14  2  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAQAAEgAAIEAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-3,7,11-trimethyl-3-dodeca-1,6,10-trienol

> <PUBCHEM_IUPAC_NAME>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
FQTLCLSUCSAZDY-SDNWHVSQSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  1  3

$$$$
