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125646-14-2 | Butanedioic acid, 1-[2,3-bis[(1-oxohexadecyl)oxy]propyl] ester
CAS No: 125646-14-2 Catalog No: AG000O9F MDL No:
Product Description
Catalog Number:
AG000O9F
Chemical Name:
Butanedioic acid, 1-[2,3-bis[(1-oxohexadecyl)oxy]propyl] ester
CAS Number:
125646-14-2
Molecular Formula:
C39H71O8-
Molecular Weight:
667.9762
IUPAC Name:
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoate
InChI:
InChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)/p-1
InChI Key:
GNENAKXIVCYCIZ-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC(=O)[O-]
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
667.515g/mol
Formal Charge:
-1
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
667.989g/mol
Monoisotopic Mass:
667.515g/mol
Rotatable Bond Count:
38
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
14.7
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