Compound 20
  CheckMol                        TMF02:r0:m0
MF=C10H18O2 MW=170.25
 12 12  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    1.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.3026   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.0537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    3.3563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.3144   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    3.3563   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    2.0654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    1.3261   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.0772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760    3.5793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669    1.3378   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2  3  1  0  1  0  0
M  END

2D Structure

Linalool Oxide

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Chemical Name - Linalool Oxide
Mol Weight - 170.251
Smiles - CC(CCC=C(C)C)(C1OC1)O

Property Name	Property Value
Mol Name	Linalool Oxide
Molweight	170.251
Monoisotopic Mass	170.13068
Clogp	2.1717
Clogs	-1.785
H Acceptors	2
H Donors	1
Total Surface Area	149.68
Relative Psa	0.20544
Polar Surface Area	32.76
Druglikeness	-3.5061
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.66667
Molecular Flexibility	0.72339
Molecular Complexity	0.58773
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	2
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Sp3 Atoms	10
Symmetric Atoms	1
Smiles	CC(CCC=C(C)C)(C1OC1)O
InChIKey	InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3
InChI	BXOURKNXQXLKRK-UHFFFAOYSA-N

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