Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040013
Common NameTrans-eldanolide
Systematic Name3S,7-Dimethyl-6-octene-4R-olide
Synonyms-
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Carbocyclic fatty acids[FA0114]
AbbrevFA 10:2
PubChem CID11008321
InChIKeyARNPQYFYGKMXGD-DTWKUNHWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H16O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
Click to highlight InChI
SMILES
C1(O[C@H](C/C=C(\C)/C)[C@@H](C)C1)=O
Click to highlight SMILES
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
181.50Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.58Molar
Refractivity
48.22