
 Gamma-undecalactone

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.8376    0.1787   -0.7184 C   0  0  0  0  0
    2.3577    0.1638   -0.7111 C   0  0  0  0  0
    2.9326    1.5426   -0.3866 C   0  0  0  0  0
    4.4612    1.5184   -0.3965 C   0  0  0  0  0
    5.0481    2.8852   -0.0403 C   0  0  0  0  0
    6.5776    2.8535   -0.0830 C   0  0  0  0  0
    7.1791    4.2051    0.3028 C   0  0  0  0  0
    8.7064    4.1925    0.2908 C   0  0  0  0  0
    9.3152    3.9832   -1.0785 C   0  0  0  0  0
   10.6637    4.6438   -0.9325 C   0  0  0  0  0
   10.3681    5.7338    0.0526 C   0  0  0  0  0
   11.0800    6.6997    0.2741 O   0  0  0  0  0
    9.1974    5.4723    0.7050 O   0  0  0  0  0
    0.4503   -0.8200   -0.9442 H   0  0  0  0  0
    0.4560    0.8702   -1.4764 H   0  0  0  0  0
    0.4431    0.4838    0.2560 H   0  0  0  0  0
    2.7183   -0.1697   -1.6912 H   0  0  0  0  0
    2.7059   -0.5672    0.0281 H   0  0  0  0  0
    2.5746    1.8675    0.5979 H   0  0  0  0  0
    2.5719    2.2744   -1.1197 H   0  0  0  0  0
    4.8155    1.2134   -1.3887 H   0  0  0  0  0
    4.8216    0.7691    0.3190 H   0  0  0  0  0
    4.7125    3.1800    0.9612 H   0  0  0  0  0
    4.6775    3.6416   -0.7425 H   0  0  0  0  0
    6.9023    2.5733   -1.0919 H   0  0  0  0  0
    6.9480    2.0810    0.6022 H   0  0  0  0  0
    6.8357    4.4914    1.3053 H   0  0  0  0  0
    6.8080    4.9906   -0.3682 H   0  0  0  0  0
    9.0788    3.4486    1.0057 H   0  0  0  0  0
    8.7351    4.5076   -1.8487 H   0  0  0  0  0
    9.3844    2.9298   -1.3652 H   0  0  0  0  0
   11.4056    3.9640   -0.5033 H   0  0  0  0  0
   11.0162    5.0528   -1.8822 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
M  END

>  <Chemical Name>
Gamma-undecalactone

>  <PubChem CID>
7714

>  <Formula>
C11H20O2

>  <Molecular Weight>
184.279000

>  <IUPAC Name>
5-heptyloxolan-2-one

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCC1CCC(=O)O1

>  <Isomeric SMILES>
CCCCCCCC1CCC(=O)O1

>  <InChI Std. ID>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

>  <InChI Key>
PHXATPHONSXBIL-UHFFFAOYSA-N

