
 Valeric acid

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.7832    0.0063    0.6038 C   0  0  0  0  0
    2.2256   -0.4332    0.4102 C   0  0  0  0  0
    3.1075    0.7263   -0.0496 C   0  0  0  0  0
    4.5564    0.2819   -0.2402 C   0  0  0  0  0
    5.4318    1.4195   -0.6923 C   0  0  0  0  0
    5.1027    2.5722   -0.9082 O   0  0  0  0  0
    6.7129    1.0315   -0.8535 O   0  0  0  0  0
    0.1702   -0.8384    0.9331 H   0  0  0  0  0
    0.3608    0.3889   -0.3308 H   0  0  0  0  0
    0.7116    0.7936    1.3612 H   0  0  0  0  0
    2.2589   -1.2424   -0.3289 H   0  0  0  0  0
    2.6071   -0.8405    1.3538 H   0  0  0  0  0
    3.0645    1.5385    0.6870 H   0  0  0  0  0
    2.7199    1.1353   -0.9911 H   0  0  0  0  0
    4.6063   -0.5094   -0.9963 H   0  0  0  0  0
    4.9548   -0.1012    0.7058 H   0  0  0  0  0
    7.1717    1.8474   -1.1443 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 17  1  0  0  0
M  END

>  <Chemical Name>
Valeric acid

>  <PubChem CID>
7991

>  <Formula>
C5H10O2

>  <Molecular Weight>
102.133000

>  <IUPAC Name>
pentanoic acid

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCC(=O)O

>  <Isomeric SMILES>
CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

>  <InChI Key>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

