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113824-16-1 | 2,4-Pentadienoic acid, 5-(5-methyl-3-isoxazolyl)-
CAS No: 113824-16-1 Catalog No: AG0009SS MDL No:
Product Description
Catalog Number:
AG0009SS
Chemical Name:
2,4-Pentadienoic acid, 5-(5-methyl-3-isoxazolyl)-
CAS Number:
113824-16-1
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
IUPAC Name:
5-(5-methyl-1,2-oxazol-3-yl)penta-2,4-dienoic acid
InChI:
InChI=1S/C9H9NO3/c1-7-6-8(10-13-7)4-2-3-5-9(11)12/h2-6H,1H3,(H,11,12)
InChI Key:
YVZUYKHWWCPMNJ-UHFFFAOYSA-N
SMILES:
OC(=O)C=CC=Cc1noc(c1)C
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.4
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