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28458-39-1 | 2H-Pyran-2-one, 6-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]tetrahydro-
CAS No: 28458-39-1 Catalog No: AG002VCI MDL No:
Product Description
Catalog Number:
AG002VCI
Chemical Name:
2H-Pyran-2-one, 6-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]tetrahydro-
CAS Number:
28458-39-1
Molecular Formula:
C12H17NO3
Molecular Weight:
223.2683
IUPAC Name:
6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]oxan-2-one
InChI:
InChI=1S/C12H17NO3/c1-8-11(9(2)16-13-8)7-6-10-4-3-5-12(14)15-10/h10H,3-7H2,1-2H3
InChI Key:
AKGIUZULNRMACE-UHFFFAOYSA-N
SMILES:
O=C1CCCC(O1)CCc1c(C)noc1C
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.272g/mol
Monoisotopic Mass:
223.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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