
 4-PENTENOIC ACID

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.3030   -0.2367    1.4176 C   0  0  0  0  0
    2.0656   -0.1900    0.3183 C   0  0  0  0  0
    3.1200    0.8516    0.0684 C   0  0  0  0  0
    4.5053    0.2230   -0.0527 C   0  0  0  0  0
    5.5502    1.2646   -0.3357 C   0  0  0  0  0
    5.3859    2.4644   -0.4809 O   0  0  0  0  0
    6.7828    0.7277   -0.4303 O   0  0  0  0  0
    0.5494   -1.0092    1.5389 H   0  0  0  0  0
    1.4064    0.4907    2.2174 H   0  0  0  0  0
    1.9146   -0.9376   -0.4590 H   0  0  0  0  0
    3.1214    1.6019    0.8690 H   0  0  0  0  0
    2.8680    1.3855   -0.8558 H   0  0  0  0  0
    4.5200   -0.5065   -0.8710 H   0  0  0  0  0
    4.7708   -0.2849    0.8817 H   0  0  0  0  0
    7.3644    1.4950   -0.6157 H   0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 15  1  0  0  0
M  END

>  <Chemical Name>
4-PENTENOIC ACID

>  <PubChem CID>
61138

>  <Formula>
C5H8O2

>  <Molecular Weight>
100.117000

>  <IUPAC Name>
pent-4-enoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C=CCCC(=O)O

>  <Isomeric SMILES>
C=CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

>  <InChI Key>
HVAMZGADVCBITI-UHFFFAOYSA-N

