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116820-08-7 | 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 3,6-dioxo-, 1,4-diethyl ester
CAS No: 116820-08-7 Catalog No: AG000D9G MDL No:
Product Description
Catalog Number:
AG000D9G
Chemical Name:
1,4-Cyclohexadiene-1,4-dicarboxylic acid, 3,6-dioxo-, 1,4-diethyl ester
CAS Number:
116820-08-7
Molecular Formula:
C12H12O6
Molecular Weight:
252.2201
IUPAC Name:
diethyl 3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
InChI:
InChI=1S/C12H12O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChI Key:
YKTIZUXXDWDCDG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=CC(=O)C(=CC1=O)C(=O)OCC
NSC Number:
113054
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.063g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.222g/mol
Monoisotopic Mass:
252.063g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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