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101394-53-0 | 1,4-Butanedione, 1,4-bis(3,4,5-trimethoxyphenyl)-
CAS No: 101394-53-0 Catalog No: AG0004EE MDL No:
Product Description
Catalog Number:
AG0004EE
Chemical Name:
1,4-Butanedione, 1,4-bis(3,4,5-trimethoxyphenyl)-
CAS Number:
101394-53-0
Molecular Formula:
C22H26O8
Molecular Weight:
418.4370
IUPAC Name:
1,4-bis(3,4,5-trimethoxyphenyl)butane-1,4-dione
InChI:
InChI=1S/C22H26O8/c1-25-17-9-13(10-18(26-2)21(17)29-5)15(23)7-8-16(24)14-11-19(27-3)22(30-6)20(12-14)28-4/h9-12H,7-8H2,1-6H3
InChI Key:
WIHPXSZYTZBECI-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)CCC(=O)c1cc(OC)c(c(c1)OC)OC
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.163g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.442g/mol
Monoisotopic Mass:
418.163g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
89.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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