CDK     1028232202

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.2869   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:199393

> <NAME>
[1-(2′-methylpropoxy)-2-hydroxy-2-methylpropoxy]butane

> <STAR>
2

> <IUPAC_NAME>
1-butoxy-2-methyl-1-(2-methylpropoxy)propan-2-ol

> <FORMULA>
C12H26O3

> <MASS>
218.337

> <MONOISOTOPIC_MASS>
218.18819

> <CHARGE>
0

> <SMILES>
O([C@H](OCCCC)C(O)(C)C)CC(C)C

> <INCHI>
InChI=1S/C12H26O3/c1-6-7-8-14-11(12(4,5)13)15-9-10(2)3/h10-11,13H,6-9H2,1-5H3/t11-/m0/s1

> <INCHIKEY>
XDNTYWKFQWLSGQ-NSHDSACASA-N

$$$$