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2460-33-5 | Benzenepropanoic acid, 3,4-dimethoxy-α-oxo-
CAS No: 2460-33-5 Catalog No: AG002OPR MDL No:
Product Description
Catalog Number:
AG002OPR
Chemical Name:
Benzenepropanoic acid, 3,4-dimethoxy-α-oxo-
CAS Number:
2460-33-5
Molecular Formula:
C11H12O5
Molecular Weight:
224.2100
IUPAC Name:
3-(3,4-dimethoxyphenyl)-2-oxopropanoic acid
InChI:
InChI=1S/C11H12O5/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChI Key:
VUDRYTCMXUBSEV-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)CC(=O)C(=O)O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.212g/mol
Monoisotopic Mass:
224.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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