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150600-63-8 | Ethanedioic acid, 1-[2,6-bis(1,1-dimethylethyl)-4-ethynylphenyl] 2-[2,4,6-tris(1,1-dimethylethyl)phenyl] ester
CAS No: 150600-63-8 Catalog No: AG001MRN MDL No:
Product Description
Catalog Number:
AG001MRN
Chemical Name:
Ethanedioic acid, 1-[2,6-bis(1,1-dimethylethyl)-4-ethynylphenyl] 2-[2,4,6-tris(1,1-dimethylethyl)phenyl] ester
CAS Number:
150600-63-8
Molecular Formula:
C36H50O4
Molecular Weight:
546.7798
IUPAC Name:
2-oxo-2-[2,4,6-tritert-butyl-3-(2,6-ditert-butyl-4-ethynylphenyl)phenoxy]acetate
InChI:
InChI=1S/C36H50O4/c1-17-21-18-22(32(2,3)4)26(23(19-21)33(5,6)7)27-24(34(8,9)10)20-25(35(11,12)13)29(28(27)36(14,15)16)40-31(39)30(37)38/h1,18-20H,2-16H3,(H,37,38)/p-1
InChI Key:
DJBYMUXVCFMMNT-UHFFFAOYSA-M
SMILES:
C#Cc1cc(c(c(c1)C(C)(C)C)OC(=O)C(=O)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Properties
Complexity:
933
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
545.363g/mol
Formal Charge:
-1
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
545.784g/mol
Monoisotopic Mass:
545.363g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.5
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