6405
  -OEChem-04262403172D

 18 17  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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_MARKUP>
2-methylbutan-2-ol

> <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>
88.088815002

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
88.15

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.088815002

> <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

$$$$