Molecule Editor

Molecule ID: FYI-1005495 Edit

Molecule Structure InChIKey: IIICMLBMFRJKEU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CC)C1CC(=O)OC1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005495
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    4.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    5.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005495-3D
FYIcenter.com

 26 26  0     1  0  0  0  0  0999 V2000
   -2.0837   -0.0035    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -1.1219    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    0.9383   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.0417    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.8742   -0.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8893    1.4550    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -0.2047   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -0.4001   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -0.7147    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.2735   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    2.3341    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.6403   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.3826    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.9403   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    1.5882    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    1.8588   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.2023   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.3654   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.2588   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.2791   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.9258    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    2.4563   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.3356    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -2.0929    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -1.6634   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.2591   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$