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Compound 18
  CheckMol                        TMF02:r0:m0
MF=C12H19O4 MW=227.28
 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    1.5095   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    2.2642   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.2642   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    1.5331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    1.5331   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    2.2878   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.0472   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.5567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.6840   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -0.6958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    2.3114   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659    1.5803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1749    2.3350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1867    3.8445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4839    1.6038   -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  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 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  CHG  1  11  -1
M  END

ISO Octyl Maleate

₹ 0.00 0.00

Chemical Name - ISO Octyl Maleate
Mol Weight - 227.279
Smiles - CC(C)CCCCCOC(/C=CC([O-])=O)=O

Property Name	Property Value
Mol Name	ISO Octyl Maleate
Molweight	227.279
Monoisotopic Mass	227.128335
Clogp	0.3297
Clogs	-2.184
H Acceptors	4
Total Surface Area	198.85
Relative Psa	0.25326
Polar Surface Area	66.43
Druglikeness	-15.407
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.8125
Molecular Flexibility	0.56258
Molecular Complexity	0.39608
Fragments	1
Non H Atoms	16
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	9
Sp3 Atoms	10
Symmetric Atoms	1
Acidic Oxygens	1
Smiles	CC(C)CCCCCOC(/C=CC([O-])=O)=O
InChIKey
InChI	C12H19O4

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ISO Octyl Maleate