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116097-05-3 | Benzoic acid, 3-(3-hydroxy-1-oxobutyl)-4-methoxy-2-methyl-, ethyl ester
CAS No: 116097-05-3 Catalog No: AG000BM2 MDL No:
Product Description
Catalog Number:
AG000BM2
Chemical Name:
Benzoic acid, 3-(3-hydroxy-1-oxobutyl)-4-methoxy-2-methyl-, ethyl ester
CAS Number:
116097-05-3
Molecular Formula:
C15H20O5
Molecular Weight:
280.3163
IUPAC Name:
ethyl 3-(3-hydroxybutanoyl)-4-methoxy-2-methylbenzoate
InChI:
InChI=1S/C15H20O5/c1-5-20-15(18)11-6-7-13(19-4)14(10(11)3)12(17)8-9(2)16/h6-7,9,16H,5,8H2,1-4H3
InChI Key:
GQNWFZFWKBVXPI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1C)C(=O)CC(O)C)OC
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.32g/mol
Monoisotopic Mass:
280.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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