Compound 27
  CheckMol                        TMF02:r0:m0
MF=C13H20O MW=192.30
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -2.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.2220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.4656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -2.1984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595   -1.4301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -3.6876   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -2.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.0827   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -4.4204   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -4.9759   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.6758   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -3.6521   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  1  0  0
  6  8  1  0  1  0  0
  7  9  1  0  1  0  0
  7 10  1  0  0  0  0
  8 11  1  0  1  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  1  0  0
 11 14  1  0  1  0  0
M  END

2D Structure

Beta-Ionone

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Chemical Name - Beta-Ionone
Mol Weight - 192.301
Smiles - CC1(C)C(/C=C/C(C)=O)=C(C)CCC1

Property Name	Property Value
Mol Name	Beta-Ionone
Molweight	192.301
Monoisotopic Mass	192.151415
Clogp	3.3158
Clogs	-2.741
H Acceptors	1
Total Surface Area	167.9
Relative Psa	0.077665
Polar Surface Area	17.07
Druglikeness	-6.4091
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.57143
Molecular Flexibility	0.45521
Molecular Complexity	0.62778
Fragments	1
Non H Atoms	14
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Sp3 Atoms	8
Symmetric Atoms	1
Smiles	CC1(C)C(/C=C/C(C)=O)=C(C)CCC1
InChIKey	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
InChI	PSQYTAPXSHCGMF-UHFFFAOYSA-N

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