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89319-30-2 | 1,2,4,5-Benzenetetracarboxylic acid, trioctadecyl ester
CAS No: 89319-30-2 Catalog No: AG00404K MDL No:
Product Description
Catalog Number:
AG00404K
Chemical Name:
1,2,4,5-Benzenetetracarboxylic acid, trioctadecyl ester
CAS Number:
89319-30-2
Molecular Formula:
C64H113O8-
Molecular Weight:
1010.5772
IUPAC Name:
2,4,5-tris(octadecoxycarbonyl)benzoate
InChI:
InChI=1S/C64H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-62(67)58-56-60(64(69)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59(55-57(58)61(65)66)63(68)71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56H,4-54H2,1-3H3,(H,65,66)/p-1
InChI Key:
IZPBBWHCQBEPRK-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCCCCCC)c(cc1C(=O)OCCCCCCCCCCCCCCCCCC)C(=O)[O-]
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1009.844g/mol
Formal Charge:
-1
Heavy Atom Count:
72
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1010.6g/mol
Monoisotopic Mass:
1009.844g/mol
Rotatable Bond Count:
57
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
28.2
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