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100117-84-8 | Benzenebutanoic acid, 4-methoxy-β-oxo-, methyl ester
CAS No: 100117-84-8 Catalog No: AG0000ZZ MDL No:MFCD08457127
Product Description
Catalog Number:
AG0000ZZ
Chemical Name:
Benzenebutanoic acid, 4-methoxy-β-oxo-, methyl ester
CAS Number:
100117-84-8
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
MDL Number:
MFCD08457127
IUPAC Name:
methyl 4-(4-methoxyphenyl)-3-oxobutanoate
InChI:
InChI=1S/C12H14O4/c1-15-11-5-3-9(4-6-11)7-10(13)8-12(14)16-2/h3-6H,7-8H2,1-2H3
InChI Key:
PVAMNPNXYYKUOX-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)Cc1ccc(cc1)OC
Properties
Complexity:
241
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:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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