
 14779-25-0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.9271   -0.0334   -0.1794 C   0  0  0  0  0
    2.3779    0.1924   -0.0327 C   0  0  0  0  0
    3.1468    1.3062    0.1990 C   0  0  0  0  0
    4.4868    0.8523    0.2367 C   0  0  0  0  0
    4.4822   -0.5216    0.0261 C   0  0  0  0  0
    3.1693   -0.9070   -0.1380 O   0  0  0  0  0
    5.5866   -1.4144   -0.0206 C   0  0  0  0  0
    5.4018   -2.7206   -0.2555 C   0  0  0  0  0
    6.5623   -3.6141   -0.2958 C   0  0  0  0  0
    7.7283   -3.3190   -0.1262 O   0  0  0  0  0
    6.1710   -4.8713   -0.5579 O   0  0  0  0  0
    0.3795    0.9140   -0.1754 H   0  0  0  0  0
    0.5517   -0.6486    0.6441 H   0  0  0  0  0
    0.7113   -0.5473   -1.1212 H   0  0  0  0  0
    2.7894    2.3185    0.3260 H   0  0  0  0  0
    5.3689    1.4566    0.3998 H   0  0  0  0  0
    6.5834   -1.0116    0.1384 H   0  0  0  0  0
    4.4251   -3.1588   -0.4203 H   0  0  0  0  0
    7.0069   -5.3822   -0.5641 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
M  END

>  <Chemical Name>
14779-25-0

>  <PubChem CID>
766922

>  <Formula>
C8H8O3

>  <Molecular Weight>
152.149000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(O1)C=CC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(O1)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C8H8O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-5H,1H3,(H,9,10)/b5-4+

>  <InChI Key>
CQCKLDAUFPKXPU-SNAWJCMRSA-N

