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128998-04-9 | Ethanedioic acid, ethyl 6-(hydroxymethyl)-4-oxo-4H-pyran-3-yl ester (9CI)
CAS No: 128998-04-9 Catalog No: AG000YQK MDL No:
Product Description
Catalog Number:
AG000YQK
Chemical Name:
Ethanedioic acid, ethyl 6-(hydroxymethyl)-4-oxo-4H-pyran-3-yl ester (9CI)
CAS Number:
128998-04-9
Molecular Formula:
C10H10O7
Molecular Weight:
242.1822
IUPAC Name:
1-O-ethyl 2-O-[6-(hydroxymethyl)-4-oxopyran-3-yl] oxalate
InChI:
InChI=1S/C10H10O7/c1-2-15-9(13)10(14)17-8-5-16-6(4-11)3-7(8)12/h3,5,11H,2,4H2,1H3
InChI Key:
NGZHCEQRRJUOBV-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=O)Oc1coc(cc1=O)CO
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.183g/mol
Monoisotopic Mass:
242.043g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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