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116492-45-6 | Butanoic acid, 4-oxo-, (4-methoxyphenyl)methyl ester
CAS No: 116492-45-6 Catalog No: AG000CMT MDL No:
Product Description
Catalog Number:
AG000CMT
Chemical Name:
Butanoic acid, 4-oxo-, (4-methoxyphenyl)methyl ester
CAS Number:
116492-45-6
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
(4-methoxyphenyl)methyl 4-oxobutanoate
InChI:
InChI=1S/C12H14O4/c1-15-11-6-4-10(5-7-11)9-16-12(14)3-2-8-13/h4-8H,2-3,9H2,1H3
InChI Key:
MWGQKUVPPCCTOH-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)COC(=O)CCC=O
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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