Chem Hydroxy Citronellal Karoma

Compound 22
  CheckMol                        TMF02:r0:m0
MF=C10H18O2 MW=170.25
 12 11  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    0.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.0119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.7707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    2.2884   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    0.7826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468    0.7944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350    2.3121   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274    3.0709   -0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END

Hydroxy Citronellal

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Chemical Name - Hydroxy Citronellal
Mol Weight - 170.251
Smiles - CC(CC/C=C(/C)CO)CC=O

Property Name	Property Value
Mol Name	Hydroxy Citronellal
Molweight	170.251
Monoisotopic Mass	170.13068
Clogp	2.2104
Clogs	-1.861
H Acceptors	2
H Donors	1
Total Surface Area	156.16
Relative Psa	0.16739
Polar Surface Area	37.3
Druglikeness	-6.0541
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.83333
Molecular Flexibility	0.74906
Molecular Complexity	0.49698
Fragments	1
Non H Atoms	12
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	6
Sp3 Atoms	8
Smiles	CC(CC/C=C(/C)CO)CC=O
InChIKey	InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,7,9,12H,3-4,6,8H2,1-2H3
InChI	UKZUYKZFAACFKI-UHFFFAOYSA-N

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Hydroxy Citronellal