Free Chemical Databases
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[Synonyms]
EINECS 261-130-3
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)hepta-1,6-dien-3-one
58105-50-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 232.36116 [g/mol] Molecular Formula C16H24O XLogP 3.3 H-Bond Donor 0 H-Bond Acceptor 1 Rotatable Bond Count 5 Tautomer Count 2 Exact Mass 232.182715 MonoIsotopic Mass 232.182715 Topological Polar Surface Area 17.1 Heavy Atom Count 17 Formal Charge 0 Complexity 356 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-(2,6,6-trimethyl-1-cyclohexenyl)hepta-1,6-dien-3-one
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=O)CCC=C
InChI: InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,10-11H,
1,6-9,12H2,2-4H3
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