
 (3S)-3-hydroxyoctanoic acid

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.4275   -0.5029    1.4384 C   0  0  0  0  0
    2.1277    0.3160    0.1921 C   0  0  0  0  0
    2.8876    1.6430    0.1343 C   0  0  0  0  0
    4.4067    1.4737    0.0534 C   0  0  0  0  0
    5.1046    2.8337   -0.0633 C   0  0  0  0  0
    6.6328    2.6990   -0.1310 C   0  0  0  0  0
    7.3500    4.0345   -0.3420 C   0  0  0  0  0
    7.0831    5.0088    0.7709 C   0  0  0  0  0
    6.8455    4.7325    1.9360 O   0  0  0  0  0
    7.1686    6.2901    0.3686 O   0  0  0  0  0
    7.1327    2.0475    1.0364 O   0  0  0  0  0
    1.7681   -1.3754    1.4820 H   0  0  0  0  0
    2.2689    0.0881    2.3458 H   0  0  0  0  0
    3.4584   -0.8686    1.4384 H   0  0  0  0  0
    1.0526    0.5322    0.1678 H   0  0  0  0  0
    2.3510   -0.2812   -0.6995 H   0  0  0  0  0
    2.6298    2.2483    1.0122 H   0  0  0  0  0
    2.5403    2.1999   -0.7451 H   0  0  0  0  0
    4.6634    0.8520   -0.8124 H   0  0  0  0  0
    4.7695    0.9557    0.9473 H   0  0  0  0  0
    4.8170    3.4369    0.8055 H   0  0  0  0  0
    4.7451    3.3545   -0.9591 H   0  0  0  0  0
    6.8874    2.0484   -0.9760 H   0  0  0  0  0
    7.0219    4.4756   -1.2896 H   0  0  0  0  0
    8.4341    3.8809   -0.3804 H   0  0  0  0  0
    7.0041    6.8139    1.1811 H   0  0  0  0  0
    6.9295    2.6207    1.8037 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
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
M  END

>  <Chemical Name>
(3S)-3-hydroxyoctanoic acid

>  <PubChem CID>
11367166

>  <Formula>
C8H16O3

>  <Molecular Weight>
160.213000

>  <IUPAC Name>
(3S)-3-hydroxyoctanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC(CC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](CC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

>  <InChI Key>
NDPLAKGOSZHTPH-ZETCQYMHSA-N

