5320128
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.4354    1.4103   -0.8838 O   0  0  0  0  0  0  0  0  0  1
    1.8135    1.9634    0.3773 C   0  0  3  0  0  0  0  0  0  2
    3.2770    2.4432    0.2880 C   0  0  0  0  0  0  0  0  0  3
    4.2639    1.2841   -0.0073 C   0  0  0  0  0  0  0  0  0  4
    5.6262    1.9103   -0.1193 C   0  0  0  0  0  0  0  0  0  5
    6.7703    1.2188   -0.1665 C   0  0  0  0  0  0  0  0  0  6
    6.8075   -0.2972   -0.0968 C   0  0  0  0  0  0  0  0  0  7
    1.6752    0.9176    1.4990 C   0  0  0  0  0  0  0  0  0  8
    0.9435    3.1516    0.6827 C   0  0  0  0  0  0  0  0  0  9
    8.2975   -0.7372   -0.1164 C   0  0  0  0  0  0  0  0  0 10
    8.0575    1.9908   -0.2785 C   0  0  0  0  0  0  0  0  0 11
    8.4580   -2.2297   -0.0400 C   0  0  0  0  0  0  0  0  0 12
    9.6847   -2.7588   -0.0140 C   0  0  0  0  0  0  0  0  0 13
    0.6231    4.0127   -0.2811 C   0  0  0  0  0  0  0  0  0 14
    9.8603   -4.2474    0.0614 C   0  0  0  0  0  0  0  0  0 15
   10.9005   -1.8674   -0.0588 C   0  0  0  0  0  0  0  0  0 16
    3.3550    3.1809   -0.5106 H   0  0  0  0  0  0  0  0  0 17
    3.5525    2.9037    1.2368 H   0  0  0  0  0  0  0  0  0 18
    4.2477    0.5581    0.8055 H   0  0  0  0  0  0  0  0  0 19
    3.9974    0.7902   -0.9418 H   0  0  0  0  0  0  0  0  0 20
    5.6854    2.9977   -0.1650 H   0  0  0  0  0  0  0  0  0 21
    6.3326   -0.6377    0.8233 H   0  0  0  0  0  0  0  0  0 22
    6.2847   -0.7207   -0.9544 H   0  0  0  0  0  0  0  0  0 23
    1.9689    1.3627    2.4496 H   0  0  0  0  0  0  0  0  0 24
    2.3193    0.0651    1.2831 H   0  0  0  0  0  0  0  0  0 25
    0.6394    0.5837    1.5594 H   0  0  0  0  0  0  0  0  0 26
    0.5742    3.3084    1.6961 H   0  0  0  0  0  0  0  0  0 27
    8.7542   -0.3835   -1.0407 H   0  0  0  0  0  0  0  0  0 28
    8.8061   -0.2870    0.7362 H   0  0  0  0  0  0  0  0  0 29
    8.8971    1.2963   -0.3060 H   0  0  0  0  0  0  0  0  0 30
    8.1614    2.6517    0.5821 H   0  0  0  0  0  0  0  0  0 31
    8.0475    2.5843   -1.1927 H   0  0  0  0  0  0  0  0  0 32
    0.4893    1.1191   -0.8441 H   0  0  0  0  0  0  0  0  0 33
    7.5805   -2.8754   -0.0061 H   0  0  0  0  0  0  0  0  0 34
    0.9916    3.8576   -1.2952 H   0  0  0  0  0  0  0  0  0 35
   -0.0076    4.8727   -0.0560 H   0  0  0  0  0  0  0  0  0 36
   10.9233   -4.4882    0.0729 H   0  0  0  0  0  0  0  0  0 37
    9.3921   -4.7134   -0.8056 H   0  0  0  0  0  0  0  0  0 38
    9.3934   -4.6232    0.9718 H   0  0  0  0  0  0  0  0  0 39
   11.8018   -2.4796   -0.0285 H   0  0  0  0  0  0  0  0  0 40
   10.8900   -1.1945    0.7987 H   0  0  0  0  0  0  0  0  0 41
   10.8895   -1.2830   -0.9788 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>
5320128

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-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-KAMYIIQDSA-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

$$$$
