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116161-63-8 | 2,5-Heptadienedioic acid, 2,6-dicyano-3,5-dihydroxy-, 1,7-diethyl ester
CAS No: 116161-63-8 Catalog No: AG000BSJ MDL No:
Product Description
Catalog Number:
AG000BSJ
Chemical Name:
2,5-Heptadienedioic acid, 2,6-dicyano-3,5-dihydroxy-, 1,7-diethyl ester
CAS Number:
116161-63-8
Molecular Formula:
C13H14N2O6
Molecular Weight:
294.2601
IUPAC Name:
diethyl 2,6-dicyano-3,5-dihydroxyhepta-2,5-dienedioate
InChI:
InChI=1S/C13H14N2O6/c1-3-20-12(18)8(6-14)10(16)5-11(17)9(7-15)13(19)21-4-2/h16-17H,3-5H2,1-2H3
InChI Key:
PDCPNXWCQFQAGG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(CC(=C(C(=O)OCC)C#N)O)O)C#N
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.263g/mol
Monoisotopic Mass:
294.085g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.7
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