Compound 29
  CheckMol                        TMF02:r0:m0
MF=C13H22O2 MW=210.32
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.5189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.2784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    3.7974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.5427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    4.5568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.3022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    3.8092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    4.5687   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    3.8330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    4.5924   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306    3.8567   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711    2.5632   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664    5.1739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241    3.1210   -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  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  6  8  2  0  1  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  1  0  0
M  END

2D Structure

Lyral

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Chemical Name - Lyral
Mol Weight - 210.316
Smiles - CC(C)(CCCC(CC1)=CCC1C=O)O

Property Name	Property Value
Mol Name	Lyral
Molweight	210.316
Monoisotopic Mass	210.16198
Clogp	2.5235
Clogs	-2.704
H Acceptors	2
H Donors	1
Total Surface Area	180.59
Relative Psa	0.14475
Polar Surface Area	37.3
Druglikeness	-7.9318
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.73333
Molecular Flexibility	0.65351
Molecular Complexity	0.56446
Fragments	1
Non H Atoms	15
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	5
Rings Closures	1
Small Rings	1
Sp3 Atoms	11
Symmetric Atoms	1
Smiles	CC(C)(CCCC(CC1)=CCC1C=O)O
InChIKey	InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
InChI	ORMHZBNNECIKOH-UHFFFAOYSA-N

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1 — Lyral | 2 — Lyral