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	LMFA07090137
Common Name	FAHFA 10:0/3O(FA 10:0)
Systematic Name	3-decanoyloxy-decanoic acid
Synonyms	-
Exact Mass	342.2770 (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	C20H38O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	JEZSGWVQRUVKQM-UHFFFAOYSA-N
InChI	InChI=1S/C20H38O4/c1-3-5-7-9-10-12-14-16-20(23)24-18(17-19(21)22)15-13-11-8-6-4- 2/h18H,3-17H2,1-2H3,(H,21,22)
SMILES	CCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 24 Rings 0 Aromatic Rings 0 Rotatable Bonds 18   van der Waals Molecular Volume 384.44 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 6.16 Molar Refractivity 98.63