Compound 7
  CheckMol                        TMF02:r0:m0
MF=C9H18O MW=142.24
 10  9  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4968   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -2.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -2.2452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.4849   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -2.2333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -1.4730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -2.2214   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -1.4612   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521   -2.2096   -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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END

2D Structure

Methyl Heptyl Ketone

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Chemical Name - Methyl Heptyl Ketone
Mol Weight - 142.241
Smiles - CCCCCCCC(C)=O

Property Name	Property Value
Mol Name	Methyl Heptyl Ketone
Molweight	142.241
Monoisotopic Mass	142.135765
Clogp	3.105
Clogs	-2.526
H Acceptors	1
Total Surface Area	138.33
Relative Psa	0.094267
Polar Surface Area	17.07
Druglikeness	-26.929
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.9
Molecular Flexibility	0.54147
Molecular Complexity	0.48648
Fragments	1
Non H Atoms	10
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	6
Sp3 Atoms	8
Smiles	CCCCCCCC(C)=O
InChIKey	InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
InChI	VKCYHJWLYTUGCC-UHFFFAOYSA-N

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1 — Methyl Heptyl Ketone | 2 — Methyl Heptyl Ketone