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138555-36-9 | Docosanoic acid, 2-[(1-oxodecyl)oxy]-3-[(1-oxooctyl)oxy]propyl ester
CAS No: 138555-36-9 Catalog No: AG001GNS MDL No:
Product Description
Catalog Number:
AG001GNS
Chemical Name:
Docosanoic acid, 2-[(1-oxodecyl)oxy]-3-[(1-oxooctyl)oxy]propyl ester
CAS Number:
138555-36-9
Molecular Formula:
C43H82O6
Molecular Weight:
695.1076
IUPAC Name:
(2-decanoyloxy-3-octanoyloxypropyl) docosanoate
InChI:
InChI=1S/C43H82O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-27-14-11-8-5-2/h40H,4-39H2,1-3H3
InChI Key:
ZYVCKYNTDUMOCT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCC
Properties
Complexity:
723
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
694.611g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
695.123g/mol
Monoisotopic Mass:
694.611g/mol
Rotatable Bond Count:
42
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
17.6
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