Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103210001
Common Name4(15),7(11)-Oppositadien-12-al
Systematic Name-
Synonyms-
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Oppositane sesquiterpenoids [PR010321]
PubChem CID10704063
InChIKeyDNBAZHCMMBVLFT-SNSYNLEUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-
8H2,1,3H3/b11-9+/t13-,14-,15-/m0/s1
SMILESC1C[C@@]2(C)CC[C@@H](/C=C(/C=O)\C)[C@]2([H])C(=C)C1
StatusActive
ReferencesFlavour Fragr. J. 2000, 15, 61-83.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
244.21Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.90Molar
Refractivity
67.13