ibuprofen guaiacol ester
  CDK     0223171736
null
 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.7872   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  2  5  2  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  9 13  2  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  2  0  0  0  0 
 17 19  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:135336

> <NAME>
ibuprofen guaiacol ester

> <STAR>
2

> <SYNONYM>
metoxibutropate; methoxybutropate

> <FORMULA>
C20H24O3

> <MASS>
312.404

> <MONOISOTOPIC_MASS>
312.17254

> <CHARGE>
0

> <SMILES>
O(C(C(C)C1=CC=C(C=C1)CC(C)C)=O)C2=C(OC)C=CC=C2

> <INCHI>
InChI=1S/C20H24O3/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(21)23-19-8-6-5-7-18(19)22-4/h5-12,14-15H,13H2,1-4H3

> <INCHIKEY>
FVRWRGBTEHAPDI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
66332-77-2

$$$$