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88579-99-1 | 1,4-Benzenedicarboxylic acid, bis[4-[(decyloxy)carbonyl]phenyl] ester
CAS No: 88579-99-1 Catalog No: AG004BDG MDL No:
Product Description
Catalog Number:
AG004BDG
Chemical Name:
1,4-Benzenedicarboxylic acid, bis[4-[(decyloxy)carbonyl]phenyl] ester
CAS Number:
88579-99-1
Molecular Formula:
C42H54O8
Molecular Weight:
686.8734
IUPAC Name:
bis(4-decoxycarbonylphenyl) benzene-1,4-dicarboxylate
InChI:
InChI=1S/C42H54O8/c1-3-5-7-9-11-13-15-17-31-47-39(43)33-23-27-37(28-24-33)49-41(45)35-19-21-36(22-20-35)42(46)50-38-29-25-34(26-30-38)40(44)48-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3
InChI Key:
AYCKCJRWJFCRRD-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCOC(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)OCCCCCCCCCC
Properties
Complexity:
865
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
686.382g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
686.886g/mol
Monoisotopic Mass:
686.382g/mol
Rotatable Bond Count:
28
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.4
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