Molecule Editor

Molecule ID: FYI-1005925 Edit

Molecule Structure InChIKey: TWVANRHJFGGUTM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(=O)OCC(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005925
FYIcenter.com

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    6.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.3709    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005925-3D
FYIcenter.com

 24 23  0     1  0  0  0  0  0999 V2000
   -0.1395    0.0967   -0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    1.4394    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.4803    0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    0.4185   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    0.1204   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3130   -0.6179    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -0.4524    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.4815    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.4292   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.5766    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.9033   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.2220   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.6664    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -1.6336   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    2.1380    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.0274    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    2.1025    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.1888   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -1.2081   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -0.9271    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.0094   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -1.5883   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.6380    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.3655    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
$$$$