Compound 33
  CheckMol                        TMF02:r0:m0
MF=C12H16O5 MW=240.26
 17 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    0.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0353   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.2678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    3.0315   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.5380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.2338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.0705   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8435    1.3748   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.0823   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5955    2.6790   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8398    1.3865   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8553    3.9833   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996    2.6908   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6073    5.2876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516    3.9950   -0.0000 O   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10 02  0  1  0  0
  9 11 01  0  1  0  0
 10 12 01  0  1  0  0
 11 13 02  0  1  0  0
 12 14  1  0  0  0  0
 12 15 02  0  1  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 15 01  0  1  0  0
M  END

2D Structure

Vanillin Iso Butyrate

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Chemical Name - Vanillin Iso Butyrate
Mol Weight - 152.149
Smiles - CC(C)C(O)=O.COc(cc(C=O)cc1)c1O

Property Name	Property Value
Mol Name	Vanillin Iso Butyrate
Molweight	152.149
Monoisotopic Mass	152.047345
Clogp	1.1772
Clogs	-1.662
H Acceptors	3
H Donors	1
Total Surface Area	121.41
Relative Psa	0.29767
Polar Surface Area	46.53
Druglikeness	-3.906
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.63636
Molecular Flexibility	0.39296
Molecular Complexity	0.69315
Fragments	2
Non H Atoms	11
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Smiles	CC(C)C(O)=O.COc(cc(C=O)cc1)c1O
InChIKey	InChI=1S/C8H8O3.C4H8O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-3(2)4(5)6/h2-5,10H,1H3;3H,1-2H3,(H,5,6)
InChI	GZBFNDILWKVRDT-UHFFFAOYSA-N

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