Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102010015
Common NameCitronellyl acetate
Systematic Name-
Synonyms-
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem Compound ID (CID)9017
KEGG IDC12298
InChIKeyJOZKFWLRHCDGJA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
SMILESCC(C)=CCCC(C)CCOC(C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
228.46Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.61Molar
Refractivity
59.57    
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