Free Chemical Databases
-
[Synonyms]
NSC601306
[Structure]
[ Properties Computed from Structure]
Molecular Weight 180.24354 [g/mol] Molecular Formula C11H16O2 XLogP 1 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 3 Tautomer Count 3 Exact Mass 180.11503 MonoIsotopic Mass 180.11503 Topological Polar Surface Area 37.3 Heavy Atom Count 13 Formal Charge 0 Complexity 274 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: 3-ethyl-4-hydroxy-5-methylidene-2-propylcyclopent-2-en-1-one
Canonical SMILES: CCCC1=C(C(C(=C)C1=O)O)CC
InChI: InChI=1/C11H16O2/c1-4-6-9-8(5-2)10(12)7(3)11(9)13/h10,12H,3-6H2,1-2H3
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