Free Chemical Databases
-
[Synonyms]
NSC367
2-BENZOYLBUTYRIC ACID, METHYL ESTER
5336-76-5
[Structure]
[ Properties Computed from Structure]
Molecular Weight 206.23776 [g/mol] Molecular Formula C12H14O3 XLogP 2.7 H-Bond Donor 0 H-Bond Acceptor 3 Rotatable Bond Count 5 Tautomer Count 3 Exact Mass 206.094294 MonoIsotopic Mass 206.094294 Topological Polar Surface Area 43.4 Heavy Atom Count 15 Formal Charge 0 Complexity 229 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: methyl 2-(benzoyl)butanoate
Canonical SMILES: CCC(C(=O)C1=CC=CC=C1)C(=O)OC
InChI: InChI=1/C12H14O3/c1-3-10(12(14)15-2)11(13)9-7-5-4-6-8-9/h4-8,10H,3H2,
1-2H3
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