12323
  DSViewer          3D                             0

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.4853    0.1564    0.8792 O   0  0  0  0  0  0  0  0  0  1
    4.9423    0.1653   -0.6464 C   0  0  0  0  0  0  0  0  0  2
    6.3270    0.5722   -0.0957 C   0  0  0  0  0  0  0  0  0  3
    3.8583    0.3676    0.4347 C   0  0  0  0  0  0  0  0  0  4
    2.4823   -0.0426   -0.1244 C   0  0  3  0  0  0  0  0  0  5
    6.6771   -0.2978    1.1281 C   0  0  0  0  0  0  0  0  0  6
    6.3075    2.0574    0.3176 C   0  0  0  0  0  0  0  0  0  7
    2.5062   -1.5292   -0.5316 C   0  0  0  0  0  0  0  0  0  8
    4.7048    0.7811   -1.5139 H   0  0  0  0  0  0  0  0  0  9
    4.9660   -0.8840   -0.9405 H   0  0  0  0  0  0  0  0  0 10
    7.0863    0.4225   -0.8769 H   0  0  0  0  0  0  0  0  0 11
    4.0941   -0.2474    1.3031 H   0  0  0  0  0  0  0  0  0 12
    3.8315    1.4169    0.7284 H   0  0  0  0  0  0  0  0  0 13
    2.2460    0.5749   -1.0028 H   0  0  0  0  0  0  0  0  0 14
    7.6546   -0.0075    1.5133 H   0  0  0  0  0  0  0  0  0 15
    6.7002   -1.3471    0.8339 H   0  0  0  0  0  0  0  0  0 16
    5.9245   -0.1548    1.9035 H   0  0  0  0  0  0  0  0  0 17
    7.2861    2.3401    0.7054 H   0  0  0  0  0  0  0  0  0 18
    5.5533    2.2103    1.0897 H   0  0  0  0  0  0  0  0  0 19
    6.0692    2.6733   -0.5495 H   0  0  0  0  0  0  0  0  0 20
    3.2661   -1.6844   -1.2975 H   0  0  0  0  0  0  0  0  0 21
    1.5307   -1.8143   -0.9255 H   0  0  0  0  0  0  0  0  0 22
    2.7389   -2.1414    0.3397 H   0  0  0  0  0  0  0  0  0 23
    0.6010   -0.1049    0.5208 H   0  0  0  0  0  0  0  0  0 24
  1  5  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  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
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
50.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylhexan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-hexanol

> <PUBCHEM_IUPAC_NAME>
5-methylhexan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylhexan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylhexan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZDVJGWXFXGJSIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
116.12

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
116.201

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  14  3

$$$$
