
 Propyl Fumarate

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.6232    2.3052    0.5095 C   0  0  0  0  0
    2.0664    2.2058    0.9696 C   0  0  0  0  0
    2.9890    1.7489   -0.1560 C   0  0  0  0  0
    4.3388    1.6414    0.3242 O   0  0  0  0  0
    5.0517    2.7938    0.3196 C   0  0  0  0  0
    4.6691    3.8902   -0.0522 O   0  0  0  0  0
    6.3839    2.5097    0.8761 C   0  0  0  0  0
    7.2200    3.5272    1.1182 C   0  0  0  0  0
    8.5340    3.2450    1.6968 C   0  0  0  0  0
    9.0220    2.1549    1.9147 O   0  0  0  0  0
    9.1651    4.3908    1.9925 O   0  0  0  0  0
   -0.0157    2.6360    1.3343 H   0  0  0  0  0
    0.2541    1.3353    0.1616 H   0  0  0  0  0
    0.5217    3.0259   -0.3083 H   0  0  0  0  0
    2.1427    1.5073    1.8113 H   0  0  0  0  0
    2.3953    3.1775    1.3553 H   0  0  0  0  0
    2.9355    2.4160   -1.0250 H   0  0  0  0  0
    2.6947    0.7513   -0.5004 H   0  0  0  0  0
    6.6367    1.4774    1.0874 H   0  0  0  0  0
    6.9642    4.5612    0.9191 H   0  0  0  0  0
   10.0156    4.1025    2.3845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
M  END

>  <Chemical Name>
Propyl Fumarate

>  <PubChem CID>
6436431

>  <Formula>
C7H10O4

>  <Molecular Weight>
158.153000

>  <IUPAC Name>
(E)-4-oxo-4-propoxybut-2-enoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCOC(=O)C=CC(=O)O

>  <Isomeric SMILES>
CCCOC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3+

>  <InChI Key>
AYAUWVRAUCDBFR-ONEGZZNKSA-N

