6405
  -OEChem-05191314582D

 18 17  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
39.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbutan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-butanol

> <PUBCHEM_IUPAC_NAME>
2-methylbutan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbutan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSXVEPNJUHWQHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
88.088815

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
88.14818

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.088815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$