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81008-15-3 | Benzenebutanoic acid, a-hydroxy-3,5-dimethoxy-g-oxo-
CAS No: 81008-15-3 Catalog No: AG0056M9 MDL No:
Product Description
Catalog Number:
AG0056M9
Chemical Name:
Benzenebutanoic acid, a-hydroxy-3,5-dimethoxy-g-oxo-
CAS Number:
81008-15-3
Molecular Formula:
C12H14O6
Molecular Weight:
254.2360
IUPAC Name:
4-(3,5-dimethoxyphenyl)-2-hydroxy-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O6/c1-17-8-3-7(4-9(5-8)18-2)10(13)6-11(14)12(15)16/h3-5,11,14H,6H2,1-2H3,(H,15,16)
InChI Key:
DWCUPLBOAABBJH-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1)OC)C(=O)CC(C(=O)O)O
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.238g/mol
Monoisotopic Mass:
254.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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