
 3-(5-ethylfuran-2-yl)prop-2-enoic acid

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4340   -0.5156    1.3877 C   0  0  0  0  0
    2.6456    0.0476   -0.0081 C   0  0  0  0  0
    2.8303    1.5192    0.0209 C   0  0  0  0  0
    1.9657    2.5831   -0.0711 C   0  0  0  0  0
    2.7673    3.7449    0.0264 C   0  0  0  0  0
    4.0904    3.3447    0.1722 C   0  0  0  0  0
    4.1054    1.9666    0.1669 O   0  0  0  0  0
    5.2503    4.1545    0.3051 C   0  0  0  0  0
    6.4635    3.5996    0.4289 C   0  0  0  0  0
    7.6380    4.4651    0.5617 C   0  0  0  0  0
    7.6623    5.6805    0.5796 O   0  0  0  0  0
    8.7522    3.7243    0.6668 O   0  0  0  0  0
    2.2993   -1.6009    1.3427 H   0  0  0  0  0
    1.5454   -0.0822    1.8596 H   0  0  0  0  0
    3.2931   -0.3057    2.0342 H   0  0  0  0  0
    1.7830   -0.2020   -0.6365 H   0  0  0  0  0
    3.5207   -0.4281   -0.4656 H   0  0  0  0  0
    0.8930    2.5293   -0.1919 H   0  0  0  0  0
    2.4247    4.7702   -0.0063 H   0  0  0  0  0
    5.1286    5.2347    0.3023 H   0  0  0  0  0
    6.6258    2.5287    0.4351 H   0  0  0  0  0
    9.4693    4.3866    0.7486 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 22  1  0  0  0
M  END

>  <Chemical Name>
3-(5-ethylfuran-2-yl)prop-2-enoic acid

>  <PubChem CID>
54587545

>  <Formula>
C9H10O3

>  <Molecular Weight>
166.176000

>  <IUPAC Name>
(E)-3-(5-ethylfuran-2-yl)prop-2-enoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=C(O1)C=CC(=O)O

>  <Isomeric SMILES>
CCC1=CC=C(O1)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H10O3/c1-2-7-3-4-8(12-7)5-6-9(10)11/h3-6H,2H2,1H3,(H,10,11)/b6-5+

>  <InChI Key>
COIVWIYBIUGQGM-AATRIKPKSA-N

