
 1205-17-0

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9559    0.0504   -2.4326 C   0  0  0  0  0
    3.2203   -1.2795   -2.5930 C   0  0  0  0  0
    2.8724   -1.8710   -1.2220 C   0  0  0  0  0
    2.2972   -3.2682   -1.2841 C   0  0  0  0  0
    3.1449   -4.3860   -1.3137 C   0  0  0  0  0
    2.5671   -5.6381   -1.3401 C   0  0  0  0  0
    1.2038   -5.8106   -1.3495 C   0  0  0  0  0
    0.3397   -4.7376   -1.3358 C   0  0  0  0  0
    0.8947   -3.4548   -1.3008 C   0  0  0  0  0
    0.8444   -7.1202   -1.3658 O   0  0  0  0  0
    2.1371   -7.7576   -1.3535 C   0  0  0  0  0
    3.2374   -6.8226   -1.3501 O   0  0  0  0  0
    1.9591   -1.0798   -3.4112 C   0  0  0  0  0
    1.2996   -0.0428   -3.4268 O   0  0  0  0  0
    4.1492    0.5106   -3.4071 H   0  0  0  0  0
    4.9173   -0.0959   -1.9296 H   0  0  0  0  0
    3.3700    0.7631   -1.8417 H   0  0  0  0  0
    3.8643   -1.9622   -3.1600 H   0  0  0  0  0
    2.1653   -1.2173   -0.6939 H   0  0  0  0  0
    3.7728   -1.8994   -0.5932 H   0  0  0  0  0
    4.2261   -4.2836   -1.2981 H   0  0  0  0  0
   -0.7343   -4.8859   -1.3418 H   0  0  0  0  0
    0.2274   -2.5948   -1.2760 H   0  0  0  0  0
    2.2096   -8.3887   -0.4604 H   0  0  0  0  0
    2.2219   -8.3942   -2.2414 H   0  0  0  0  0
    1.6206   -1.9659   -3.9773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
1205-17-0

>  <PubChem CID>
64805

>  <Formula>
C11H12O3

>  <Molecular Weight>
192.214000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-2-methylpropanal

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C=O

>  <Isomeric SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C=O

>  <InChI Std. ID>
InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3

>  <InChI Key>
BOPPSUHPZARXTH-UHFFFAOYSA-N

