19094
  -OEChem-04232410472D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3660   -1.3380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAADFawgIMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAQAQEAIAAAACQAAFAAAEAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-(2,2,2-trichloro-1-hydroxy-ethoxy)pentan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)-2-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]pentan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-(2,2,2-trichloro-1-hydroxy-ethoxy)pentan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QVFWZNCVPCJQOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
264.008677

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15Cl3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
265.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.008677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
13  6  3
9  12  3

$$$$