Compound 26
  CheckMol                        TMF02:r0:m0
MF=C13H18O MW=190.28
 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   -1.4921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -2.2264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.2264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.4566   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -3.7185   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.4684   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.1908   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.0592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -4.4527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -5.0093   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.7066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.2027   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -3.6830   -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  1  0  0
  3  6  1  0  1  0  0
  4  7  2  0  0  0  0
  5  8  1  0  1  0  0
  5  9  1  0  0  0  0
  6 10  1  0  1  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  1  0  0
 10 14  1  0  1  0  0
M  END

2D Structure

Damascenone

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Chemical Name - Damascenone
Mol Weight - 190.285
Smiles - CC1(C)C(C(/C=C/C)=O)=C(C)C=CC1

Property Name	Property Value
Mol Name	Damascenone
Molweight	190.285
Monoisotopic Mass	190.135765
Clogp	3.0404
Clogs	-2.513
H Acceptors	1
Total Surface Area	166.88
Relative Psa	0.07814
Polar Surface Area	17.07
Druglikeness	-3.1543
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.57143
Molecular Flexibility	0.39778
Molecular Complexity	0.66888
Fragments	1
Non H Atoms	14
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Sp3 Atoms	6
Symmetric Atoms	1
Smiles	CC1(C)C(C(/C=C/C)=O)=C(C)C=CC1
InChIKey	InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
InChI	POIARNZEYGURDG-UHFFFAOYSA-N

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