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1048920-46-2 | 5-Butyl-3-isopropyl-isoxazole-4-carboxylic acid
CAS No: 1048920-46-2 Catalog No: AG01F9PB MDL No:
Product Description
Catalog Number:
AG01F9PB
Chemical Name:
5-Butyl-3-isopropyl-isoxazole-4-carboxylic acid
CAS Number:
1048920-46-2
Molecular Formula:
C11H17NO3
Molecular Weight:
211.2576
IUPAC Name:
5-butyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
InChI:
InChI=1S/C11H17NO3/c1-4-5-6-8-9(11(13)14)10(7(2)3)12-15-8/h7H,4-6H2,1-3H3,(H,13,14)
InChI Key:
GVZZRKSXALRIGU-UHFFFAOYSA-N
SMILES:
CCCCc1onc(c1C(=O)O)C(C)C
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.121g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.261g/mol
Monoisotopic Mass:
211.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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