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113380-34-0 | 1H-Pyrrole-3-propanoic acid, 5-carboxy-2,4-dimethyl-, 3-ethyl ester
CAS No: 113380-34-0 Catalog No: AG0008D9 MDL No:
Product Description
Catalog Number:
AG0008D9
Chemical Name:
1H-Pyrrole-3-propanoic acid, 5-carboxy-2,4-dimethyl-, 3-ethyl ester
CAS Number:
113380-34-0
Molecular Formula:
C13H19NO4
Molecular Weight:
253.2943
IUPAC Name:
4-(4-ethoxy-4-oxobutyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C13H19NO4/c1-4-18-11(15)7-5-6-10-8(2)12(13(16)17)14-9(10)3/h14H,4-7H2,1-3H3,(H,16,17)
InChI Key:
PZQUSQVNYWORPF-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCc1c(C)[nH]c(c1C)C(=O)O
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.131g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.298g/mol
Monoisotopic Mass:
253.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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