Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103610001
Common NameOnitin
Systematic Name-
Synonyms-
Exact Mass
234.1620 (neutral)    Calculate m/z:
FormulaC15H22O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Illudalane sesquiterpenoids [PR010361]
PubChem CID42608175
InChIKeyGCMUHPCLXBXQDH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,
1-4H3
SMILESC1(C)=C(O)C2CC(C)(C)CC=2C(C)=C1CCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings2Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
242.10Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP2.95Molar
Refractivity
70.05