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15590-11-1 | Hexadecanoic acid, 1,1'-[2-ethyl-2-[[(1-oxohexadecyl)oxy]methyl]-1,3-propanediyl] ester
CAS No: 15590-11-1 Catalog No: AG001OCL MDL No:
Product Description
Catalog Number:
AG001OCL
Chemical Name:
Hexadecanoic acid, 1,1'-[2-ethyl-2-[[(1-oxohexadecyl)oxy]methyl]-1,3-propanediyl] ester
CAS Number:
15590-11-1
Molecular Formula:
C54H104O6
Molecular Weight:
849.4000
IUPAC Name:
2,2-bis(hexadecanoyloxymethyl)butyl hexadecanoate
InChI:
InChI=1S/C54H104O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-51(55)58-48-54(8-4,49-59-52(56)46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-60-53(57)47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-50H2,1-4H3
InChI Key:
SNVRYGMDRIKHED-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)CC
EC Number:
239-654-9
Properties
Complexity:
806
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
848.783g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
849.42g/mol
Monoisotopic Mass:
848.783g/mol
Rotatable Bond Count:
52
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
22.9
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