Structure Database (LMSD)
Common Name
4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl oleate
Systematic Name
4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl 9Z-octadecenoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl oleate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
OMMQRFASBDXGII-VIMIHGKNSA-N
InChi (Click to copy)
InChI=1S/C38H66O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h13-14,25,28-29H,6-12,15-24,26-27,30-33H2,1-5H3/b14-13-,34-25+,35-29+,36-28+
SMILES (Click to copy)
CC(=O)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCOC(CCCCCCC/C=C\CCCCCCCC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
Aromatic Rings
Rotatable Bonds
29
Van der Waals Molecular Volume
676.49
Topological Polar Surface Area
43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors
3
logP
12.40
Molar Refractivity
179.79
Admin
Created at
27th May 2022
Updated at
27th May 2022