Free Chemical Databases
-
[Synonyms]
NSC46568
17304-81-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 196.24294 [g/mol] Molecular Formula C11H16O3 XLogP 1.6 H-Bond Donor 0 H-Bond Acceptor 3 Rotatable Bond Count 2 Tautomer Count 8 Exact Mass 196.109944 MonoIsotopic Mass 196.109944 Topological Polar Surface Area 43.4 Heavy Atom Count 14 Formal Charge 0 Complexity 311 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (2,4,4-trimethyl-6-oxo-1-cyclohexenyl) acetate
Canonical SMILES: CC1=C(C(=O)CC(C1)(C)C)OC(=O)C
InChI: InChI=1/C11H16O3/c1-7-5-11(3,4)6-9(13)10(7)14-8(2)12/h5-6H2,1-4H3
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