5280435
  -OEChem-05302104252D

 61 60  0     1  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7033   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9073   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
255

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,7<I>R</I>,11<I>R</I>)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <PUBCHEM_IUPAC_NAME>
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
296.307915895

> <PUBCHEM_MOLECULAR_FORMULA>
C20H40O

> <PUBCHEM_MOLECULAR_WEIGHT>
296.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.307915895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  5
4  13  5

$$$$
