
 NECTARYL

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.6570    6.2673   -1.8760 C   0  0  0  0  0
    5.8590    4.8013   -1.6285 C   0  0  0  0  0
    6.9440    4.3262   -0.9901 C   0  0  0  0  0
    7.1819    2.8704   -0.7070 C   0  0  0  0  0
    5.9508    1.9725   -0.9547 C   0  0  0  0  0
    5.2230    2.4204   -2.2337 C   0  0  0  0  0
    4.7798    3.8845   -2.1460 C   0  0  0  0  0
    6.2726    0.4419   -0.9571 C   0  0  0  0  0
    7.1909    0.0132   -2.1083 C   0  0  0  0  0
    6.8286   -0.0029    0.4201 C   0  0  0  0  0
    7.1681   -1.4888    0.5682 C   0  0  0  0  0
    7.7856   -1.7883    1.9422 C   0  0  0  0  0
    7.5090   -3.2680    2.1652 C   0  0  0  0  0
    6.0781   -3.4579    1.6831 C   0  0  0  0  0
    5.9775   -2.4305    0.5835 C   0  0  0  0  0
    5.0425   -2.3863   -0.2047 O   0  0  0  0  0
    5.6194    6.4685   -2.9517 H   0  0  0  0  0
    6.4661    6.8719   -1.4522 H   0  0  0  0  0
    4.7176    6.6032   -1.4250 H   0  0  0  0  0
    7.7143    5.0125   -0.6452 H   0  0  0  0  0
    8.0313    2.5497   -1.3194 H   0  0  0  0  0
    7.4889    2.7799    0.3421 H   0  0  0  0  0
    5.2528    2.1434   -0.1203 H   0  0  0  0  0
    4.3455    1.7897   -2.4157 H   0  0  0  0  0
    5.8808    2.3141   -3.1038 H   0  0  0  0  0
    3.9054    3.9673   -1.4881 H   0  0  0  0  0
    4.4633    4.2082   -3.1453 H   0  0  0  0  0
    5.3133   -0.0687   -1.1102 H   0  0  0  0  0
    8.2096    0.3863   -1.9746 H   0  0  0  0  0
    6.8205    0.3619   -3.0752 H   0  0  0  0  0
    7.2408   -1.0768   -2.1823 H   0  0  0  0  0
    6.0964    0.2753    1.1892 H   0  0  0  0  0
    7.7423    0.5619    0.6366 H   0  0  0  0  0
    7.8610   -1.8331   -0.2079 H   0  0  0  0  0
    7.3012   -1.1991    2.7303 H   0  0  0  0  0
    8.8566   -1.5655    1.9643 H   0  0  0  0  0
    8.1953   -3.8734    1.5593 H   0  0  0  0  0
    7.6328   -3.5622    3.2116 H   0  0  0  0  0
    5.9090   -4.4652    1.3001 H   0  0  0  0  0
    5.3556   -3.2110    2.4664 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  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  8  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 29  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 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
NECTARYL

>  <PubChem CID>
175661

>  <Formula>
C15H24O

>  <Molecular Weight>
220.356000

>  <IUPAC Name>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CCC(CC1)C(C)CC2CCCC2=O

>  <Isomeric SMILES>
CC1=CCC(CC1)C(C)CC2CCCC2=O

>  <InChI Std. ID>
InChI=1S/C15H24O/c1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h6,12-14H,3-5,7-10H2,1-2H3

>  <InChI Key>
KNHGOYVXAHUDHP-UHFFFAOYSA-N

