In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA07090124
Common Name	FAHFA 12:1(5Z)/3O(FA 8:0)
Systematic Name	3-(5Z-dodecenoyloxy)-octanoic acid
Synonyms	-
Exact Mass	340.2614 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H36O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	AVVAQCBNTUPYML-KHPPLWFESA-N
InChI	InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4- 2/h10-11,18H,3-9,12-17H2,1-2H3,(H,21,22)/b11-10-
SMILES	CCCCCC/C=C\CCCC(=O)OC(CCCCC)CC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 24 Rings 0 Aromatic Rings 0 Rotatable Bonds 17   van der Waals Molecular Volume 381.80 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 5.94 Molar Refractivity 98.54