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127107-00-0 | 2-Butenedioic acid, 2-acetyl-3-amino-, 4-ethyl 1-methyl ester, (2E)-
CAS No: 127107-00-0 Catalog No: AG000WOX MDL No:
Product Description
Catalog Number:
AG000WOX
Chemical Name:
2-Butenedioic acid, 2-acetyl-3-amino-, 4-ethyl 1-methyl ester, (2E)-
CAS Number:
127107-00-0
Molecular Formula:
C9H13NO5
Molecular Weight:
215.2032
IUPAC Name:
1-O-ethyl 4-O-methyl 3-(1-hydroxyethylidene)-2-iminobutanedioate
InChI:
InChI=1S/C9H13NO5/c1-4-15-9(13)7(10)6(5(2)11)8(12)14-3/h10-11H,4H2,1-3H3
InChI Key:
UOYAIHAHBFTCGD-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C(=C(\C(=O)OC)/C(=O)C)/N
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
215.205g/mol
Monoisotopic Mass:
215.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.3
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