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	LMFA07090129
Common Name	FAHFA 12:1(5Z)/3O(FA 12:0)
Systematic Name	3-(5Z-dodecenoyloxy)-dodecanoic acid
Synonyms	-
Exact Mass	396.3240 (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	C24H44O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	CSUCHRVLSBFBCG-OWBHPGMISA-N
InChI	InChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15- 13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-
SMILES	CCCCCC/C=C\CCCC(=O)OC(CCCCCCCCC)CC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 28 Rings 0 Aromatic Rings 0 Rotatable Bonds 21   van der Waals Molecular Volume 451.00 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 7.50 Molar Refractivity 117.00