Compound 7
  CheckMol                        TMF02:r0:m0
MF=C12H22O4 MW=230.30
 16 15  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    2.2597   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    2.2597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    1.5182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.5182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    2.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    2.2715   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    1.5300   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5437    2.2832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5555    3.7897   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8501    1.5418   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1565    2.2950   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683    3.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4629    1.5535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END

2D Structure

Di IsoPropyl Adipate

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Chemical Name - Di IsoPropyl Adipate
Mol Weight - 230.303
Smiles - CC(C)OC(CCCCC(OC(C)C)=O)=O

Property Name	Property Value
Mol Name	Di IsoPropyl Adipate
Molweight	230.303
Monoisotopic Mass	230.15181
Clogp	2.6292
Clogs	-2.626
H Acceptors	4
Total Surface Area	198.08
Relative Psa	0.23263
Polar Surface Area	52.6
Druglikeness	-16.53
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.75
Molecular Flexibility	0.60263
Molecular Complexity	0.41291
Non H Atoms	16
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	9
Sp3 Atoms	12
Symmetric Atoms	9
Smiles	CC(C)OC(CCCCC(OC(C)C)=O)=O

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1 — Di IsoPropyl Adipate | 2 — Di IsoPropyl Adipate