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29220-93-7 | 1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctadecyl ester
CAS No: 29220-93-7 Catalog No: AG002XRB MDL No:
Product Description
Catalog Number:
AG002XRB
Chemical Name:
1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctadecyl ester
CAS Number:
29220-93-7
Molecular Formula:
C63H114O6
Molecular Weight:
967.5757
IUPAC Name:
trioctadecyl benzene-1,2,4-tricarboxylate
InChI:
InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-67-61(64)58-52-53-59(62(65)68-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(57-58)63(66)69-56-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-53,57H,4-51,54-56H2,1-3H3
InChI Key:
UCCYOMWTNBHGGY-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
966.862g/mol
Formal Charge:
0
Heavy Atom Count:
69
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
967.599g/mol
Monoisotopic Mass:
966.862g/mol
Rotatable Bond Count:
57
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
28
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