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3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid

CAS No.:
728898-85-9
Catalog Number:
AG00ICBW
Molecular Formula:
C14H14O4
Molecular Weight:
246.2586
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Product Description
Catalog Number:
AG00ICBW
Chemical Name:
3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid
CAS Number:
728898-85-9
Molecular Formula:
C14H14O4
Molecular Weight:
246.2586
MDL Number:
MFCD03965817
IUPAC Name:
3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylic acid
InChI:
InChI=1S/C14H14O4/c1-8(15)3-4-10-5-6-12-11(7-10)9(2)13(18-12)14(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChI Key:
PYHSYRSHFJFFRS-UHFFFAOYSA-N
SMILES:
CC(=O)CCc1ccc2c(c1)c(C)c(o2)C(=O)O
Properties
Complexity:
339  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.089g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
246.262g/mol
Monoisotopic Mass:
246.089g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties