Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103140001
Common NameCuparene
Systematic Name-
Synonyms-
Exact Mass
202.1721 (neutral)    Calculate m/z:
FormulaC15H22
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cuparane sesquiterpenoids [PR010314]
PubChem Compound ID (CID)86895
InChIKeySLKPBCXNFNIJSV-HNNXBMFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3
/t15-/m0/s1
SMILESC1=C(C)C=CC([C@]2(C)CCCC2(C)C)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
224.52Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.46Molar
Refractivity
66.16