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	LMFA07090128
Common Name	FAHFA 12:1(5Z)/3O(FA 10:0)
Systematic Name	3-(5Z-dodecenoyloxy)-decanoic acid
Synonyms	-
Exact Mass	368.2927 (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	C22H40O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	140421437
InChIKey	UIFQRAADLSRGCS-QXMHVHEDSA-N
InChI	InChI=1S/C22H40O4/c1-3-5-7-9-10-11-12-14-16-18-22(25)26-20(19-21(23)24)17-15-13- 8-6-4-2/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)/b12-11-
SMILES	CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 26 Rings 0 Aromatic Rings 0 Rotatable Bonds 19   van der Waals Molecular Volume 416.40 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 6.72 Molar Refractivity 107.77