Compound 8
  CheckMol                        TMF02:r0:m0
MF=C10H16O MW=152.24
 11 10  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.7588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.0119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.7706   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.0237   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.2882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.7825   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537    0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460    0.7943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    0.0474   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    2.3119   -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
  3  4  2  3  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
M  END

2D Structure

Citral

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Chemical Name - Citral
Mol Weight - 152.236
Smiles - CC(C)=CCCC(C)=CC=O

Property Name	Property Value
Mol Name	Citral
Molweight	152.236
Monoisotopic Mass	152.120115
Clogp	3.273
Clogs	-2.104
H Acceptors	1
Total Surface Area	146.76
Relative Psa	0.088853
Polar Surface Area	17.07
Druglikeness	-7.3057
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Shape Index	0.81818
Molecular Flexibility	0.63466
Molecular Complexity	0.46052
Fragments	1
Non H Atoms	11
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	4
Sp3 Atoms	5
Symmetric Atoms	1
Smiles	CC(C)=CCCC(C)=CC=O
InChIKey	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
InChI	WTEVQBCEXWBHNA-UHFFFAOYSA-N

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