564550
  CDK     0829231231

 18 17  0  0  0  0  0  0  0  0999 V2000
    5.9370    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2 11  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 16  2  0  0  0  0 
 10 12  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:196060

> <NAME>
Linalyl hexanoate

> <STAR>
2

> <IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

> <FORMULA>
C16H28O2

> <MASS>
252.398

> <MONOISOTOPIC_MASS>
252.20893

> <CHARGE>
0

> <SMILES>
O(C(CCC=C(C)C)(C)C=C)C(=O)CCCCC

> <INCHI>
InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

> <INCHIKEY>
ALKCLFLTXBBMMP-UHFFFAOYSA-N

$$$$