Free Chemical Databases
-
[Synonyms]
NSC406936
39581-96-9
[Structure]
[ Properties Computed from Structure]
Molecular Weight 190.23836 [g/mol] Molecular Formula C12H14O2 XLogP 2.7 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 4 Tautomer Count 5 Exact Mass 190.09938 MonoIsotopic Mass 190.09938 Topological Polar Surface Area 34.1 Heavy Atom Count 14 Formal Charge 0 Complexity 214 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: 2-ethyl-1-phenylbutane-1,3-dione
Canonical SMILES: CCC(C(=O)C)C(=O)C1=CC=CC=C1
InChI: InChI=1/C12H14O2/c1-3-11(9(2)13)12(14)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
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