1549108
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
   -0.6356   -1.8835    0.0016 O   0  0  0  0  0  0  0  0  0  1
    8.3380   -0.1519    0.0026 C   0  0  0  0  0  0  0  0  0  2
    4.5742    0.6947   -0.0006 C   0  0  0  0  0  0  0  0  0  3
    7.0283    0.6017    0.0014 C   0  0  0  0  0  0  0  0  0  4
    3.3617   -0.2634   -0.0005 C   0  0  0  0  0  0  0  0  0  5
    9.5222    0.8411    0.0017 C   0  0  0  0  0  0  0  0  0  6
    5.8739   -0.0652    0.0011 C   0  0  0  0  0  0  0  0  0  7
    2.0801    0.5497   -0.0034 C   0  0  0  0  0  0  0  0  0  8
    7.0252    2.1131    0.0003 C   0  0  0  0  0  0  0  0  0  9
   10.8249    0.0905    0.0018 C   0  0  0  0  0  0  0  0  0 10
   11.9860    0.7470    0.0006 C   0  0  0  0  0  0  0  0  0 11
    2.1412    2.0541   -0.0072 C   0  0  0  0  0  0  0  0  0 12
    0.8879   -0.0472   -0.0028 C   0  0  0  0  0  0  0  0  0 13
    0.7551   -1.5430    0.0010 C   0  0  0  0  0  0  0  0  0 14
   13.2761   -0.0204    0.0006 C   0  0  0  0  0  0  0  0  0 15
   12.0135    2.2528   -0.0006 C   0  0  0  0  0  0  0  0  0 16
    8.3930   -0.7775    0.8935 H   0  0  0  0  0  0  0  0  0 17
    8.3934   -0.7796   -0.8868 H   0  0  0  0  0  0  0  0  0 18
    4.5310    1.3214   -0.8913 H   0  0  0  0  0  0  0  0  0 19
    4.5297    1.3232    0.8889 H   0  0  0  0  0  0  0  0  0 20
    3.3953   -0.8931   -0.8895 H   0  0  0  0  0  0  0  0  0 21
    3.3931   -0.8902    0.8907 H   0  0  0  0  0  0  0  0  0 22
    9.4669    1.4672   -0.8888 H   0  0  0  0  0  0  0  0  0 23
    9.4674    1.4682    0.8915 H   0  0  0  0  0  0  0  0  0 24
    5.8710   -1.1552    0.0020 H   0  0  0  0  0  0  0  0  0 25
    5.9971    2.4749   -0.0004 H   0  0  0  0  0  0  0  0  0 26
    7.5386    2.4773   -0.8896 H   0  0  0  0  0  0  0  0  0 27
    7.5378    2.4786    0.8902 H   0  0  0  0  0  0  0  0  0 28
   10.8205   -0.9995    0.0027 H   0  0  0  0  0  0  0  0  0 29
    1.1293    2.4593   -0.0090 H   0  0  0  0  0  0  0  0  0 30
    2.6698    2.3945   -0.8976 H   0  0  0  0  0  0  0  0  0 31
    2.6686    2.3991    0.8821 H   0  0  0  0  0  0  0  0  0 32
   -0.0132    0.5661   -0.0050 H   0  0  0  0  0  0  0  0  0 33
    1.2322   -1.9507    0.8923 H   0  0  0  0  0  0  0  0  0 34
    1.2325   -1.9552   -0.8880 H   0  0  0  0  0  0  0  0  0 35
   13.0473    2.5978   -0.0014 H   0  0  0  0  0  0  0  0  0 36
   11.5069    2.6266    0.8892 H   0  0  0  0  0  0  0  0  0 37
   11.5060    2.6252   -0.8905 H   0  0  0  0  0  0  0  0  0 38
   14.1140    0.6766   -0.0004 H   0  0  0  0  0  0  0  0  0 39
   13.3257   -0.6486   -0.8888 H   0  0  0  0  0  0  0  0  0 40
   13.3266   -0.6472    0.8909 H   0  0  0  0  0  0  0  0  0 41
   -0.7380   -2.8668    0.0042 H   0  0  0  0  0  0  0  0  0 42
  1 14  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  7  2  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8 12  1  0  0  0
  8 13  2  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 15  1  0  0  0
 11 16  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
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 15 40  1  0  0  0
 15 41  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,6E)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol

> <PUBCHEM_IUPAC_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
CRDAMVZIKSXKFV-PVMFERMNSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC/C(=C\CO)/C)/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>
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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
