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	LMFA07090140
Common Name	FAHFA 10:0/3O(FA 12:0)
Systematic Name	3-decanoyloxy-dodecanoic acid
Synonyms	-
Exact Mass	370.3083 (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	C22H42O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	ACHKZGVGTYTTDM-UHFFFAOYSA-N
InChI	InChI=1S/C22H42O4/c1-3-5-7-9-11-13-15-17-20(19-21(23)24)26-22(25)18-16-14-12-10- 8-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
SMILES	CCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 26 Rings 0 Aromatic Rings 0 Rotatable Bonds 20   van der Waals Molecular Volume 419.04 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 6.94 Molar Refractivity 107.86