Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040120
Common Name[1-hydroxyhexyl]-2H-furan-2-one
Systematic Name5R-hydroxy-4R-decanolide
Synonyms-
Exact Mass
186.1256 (neutral)    Calculate m/z:
FormulaC10H18O3
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 10:1;O
PubChem CID11126989
InChIKeyWPWMAIDTZPLUGB-RKDXNWHRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9-/m1/s1
Click to highlight InChI
SMILES
[C@H]1([C@H](O)CCCCC)CCC(=O)O1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
192.93Topological Polar
Surface Area
48.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.21Molar
Refractivity
50.29