Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102120022
Common NameMyrtenol
Systematic Name-
Synonyms-
Exact Mass
152.1201 (neutral)    Calculate m/z:
FormulaC10H16O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID10582
KEGG IDC11938
HMDB IDHMDB0035100
InChIKeyRXBQNMWIQKOSCS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
SMILESC12C(CO)=CCC(C1)C2(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
159.19Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP2.26Molar
Refractivity
45.65