11261
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.6409   -0.5974   -0.1855 O   0  0  0  0  0  0  0  0  0  1
    4.2218   -0.5839   -0.0313 C   0  0  3  0  0  0  0  0  0  2
    5.5241    0.2218    0.1628 C   0  0  3  0  0  0  0  0  0  3
    3.0095    0.2918    0.3518 C   0  0  0  0  0  0  0  0  0  4
    4.1028   -1.0251   -1.5057 C   0  0  0  0  0  0  0  0  0  5
    5.5118    1.4767   -0.7361 C   0  0  0  0  0  0  0  0  0  6
    1.7069   -0.5122    0.1741 C   0  0  0  0  0  0  0  0  0  7
    4.2461   -1.4734    0.6144 H   0  0  0  0  0  0  0  0  0  8
    5.6088    0.5285    1.2149 H   0  0  0  0  0  0  0  0  0  9
    3.1030    0.6035    1.3921 H   0  0  0  0  0  0  0  0  0 10
    2.9818    1.1719   -0.2907 H   0  0  0  0  0  0  0  0  0 11
    3.1831   -1.5939   -1.6421 H   0  0  0  0  0  0  0  0  0 12
    4.9573   -1.6484   -1.7691 H   0  0  0  0  0  0  0  0  0 13
    4.0837   -0.1449   -2.1484 H   0  0  0  0  0  0  0  0  0 14
    4.6604    2.1044   -0.4730 H   0  0  0  0  0  0  0  0  0 15
    5.4313    1.1754   -1.7806 H   0  0  0  0  0  0  0  0  0 16
    6.4349    2.0377   -0.5903 H   0  0  0  0  0  0  0  0  0 17
    0.8549    0.1107    0.4458 H   0  0  0  0  0  0  0  0  0 18
    1.7322   -1.3926    0.8164 H   0  0  0  0  0  0  0  0  0 19
    1.6111   -0.8244   -0.8659 H   0  0  0  0  0  0  0  0  0 20
    7.4770   -0.0849   -0.0581 H   0  0  0  0  0  0  0  0  0 21
  1  3  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-pentanol

> <PUBCHEM_IUPAC_NAME>
3-methylpentan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpentan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXNBBWHRUSXUFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
102.104

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.175

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  1  3
2  5  3

$$$$
