Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103560001
Common Name7(14)-Isodaucen-10-one
Systematic Name-
Synonyms-
Exact Mass
220.1827 (neutral)    Calculate m/z:
FormulaC15H24O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Isodaucane sesquiterpenoids [PR010356]
PubChem CID42608172
InChIKeyJBOONPKUPONSIB-KCQAQPDRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H
2,1-2,4H3/t12-,13-,15+/m0/s1
SMILES[C@@]12([H])CC(=C)CCC(=O)[C@]1(C)CC[C@H]2C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
246.85Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.98Molar
Refractivity
67.16