Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010009
Common NameLinalyl acetate (W)
Systematic Name-
Synonyms-
Exact Mass
196.1463 (neutral)    Calculate m/z:
FormulaC12H20O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)442474
KEGG IDC09863
InChIKeyUWKAYLJWKGQEPM-LBPRGKRZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/
s1
SMILESCC(C)=CCC[C@@](C)(C=C)OC(C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
225.82Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.53Molar
Refractivity
59.55    
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