Chem Methylcyclopentyl Mandelate AlkaliMetal

Compound 283
  CheckMol                        TMF02:r0:m0
MF=C14H18O3 MW=234.29
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    2.2640   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.2640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    1.5329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    1.5329   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.7734   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0092    2.1579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    0.0590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.7311   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    4.5281   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5281   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.0613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -0.2358   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    6.0374   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0374   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2264    6.7921   -0.0000 C   0 00  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  1  0  0
  5  9  1  0  1  0  0
  5 10  1  0  0  0  0
  7 11 02  0  1  0  0
  7 12 01  0  1  0  0
  8 13  1  0  1  0  0
  9 14  1  0  1  0  0
 11 15 01  0  1  0  0
 12 16 02  0  1  0  0
 15 17 02  0  1  0  0
 13 14  1  0  1  0  0
 16 17 01  0  1  0  0
M  END

Methylcyclopentyl Mandelate

₹ 0.00 0.00

Chemical Name - Methylcyclopentyl Mandelate
Mol Weight - 234.294
Smiles - CC1(CCCC1)OC(C(c1ccccc1)O)=O

Property Name	Property Value
Mol Name	Methylcyclopentyl Mandelate
Molweight	234.294
Monoisotopic Mass	234.125595
Clogp	2.0123
Clogs	-2.587
H Acceptors	3
H Donors	1
Total Surface Area	184.07
Relative Psa	0.19634
Polar Surface Area	46.53
Druglikeness	-5.5165
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.58824
Molecular Flexibility	0.46727
Molecular Complexity	0.59852
Fragments	1
Non H Atoms	17
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	1
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	9
Symmetric Atoms	4
Smiles	CC1(CCCC1)OC(C(c1ccccc1)O)=O
InChIKey	InChI=1S/C14H18O3/c1-14(9-5-6-10-14)17-13(16)12(15)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10H2,1H3
InChI	MQFMZRCZTVPJGW-UHFFFAOYSA-N

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Methylcyclopentyl Mandelate