549992
  DSViewer          3D                             0

 36 35  0  0  0  0  0  0  0  0999 V2000
    9.8840    1.1154   -0.0270 O   0  0  0  0  0  0  0  0  0  1
    4.7026    0.5276    0.1177 C   0  0  3  0  0  0  0  0  0  2
    6.0750    1.1290   -0.4385 C   0  0  0  0  0  0  0  0  0  3
    7.4562    0.5054    0.0697 C   0  0  3  0  0  0  0  0  0  4
    3.6005    1.5391   -0.4237 C   0  0  0  0  0  0  0  0  0  5
    4.4704   -0.9867   -0.3416 C   0  0  0  0  0  0  0  0  0  6
    7.6989   -0.9829   -0.4000 C   0  0  0  0  0  0  0  0  0  7
    8.5719    1.4510   -0.4940 C   0  0  0  0  0  0  0  0  0  8
    2.1557    1.3488    0.1112 C   0  0  0  0  0  0  0  0  0  9
    3.2371   -1.7237    0.2419 C   0  0  0  0  0  0  0  0  0 10
    8.9991   -1.6120    0.1462 C   0  0  0  0  0  0  0  0  0 11
    1.2234    2.3938   -0.5256 C   0  0  0  0  0  0  0  0  0 12
    4.7347    0.5850    1.2146 H   0  0  0  0  0  0  0  0  0 13
    6.0552    1.0201   -1.5229 H   0  0  0  0  0  0  0  0  0 14
    6.0880    2.1877   -0.1794 H   0  0  0  0  0  0  0  0  0 15
    7.4686    0.5547    1.1675 H   0  0  0  0  0  0  0  0  0 16
    3.9199    2.5474   -0.1600 H   0  0  0  0  0  0  0  0  0 17
    3.5664    1.4404   -1.5087 H   0  0  0  0  0  0  0  0  0 18
    4.3699   -0.9882   -1.4269 H   0  0  0  0  0  0  0  0  0 19
    5.3563   -1.5548   -0.0574 H   0  0  0  0  0  0  0  0  0 20
    6.8579   -1.5893   -0.0638 H   0  0  0  0  0  0  0  0  0 21
    7.7440   -0.9951   -1.4890 H   0  0  0  0  0  0  0  0  0 22
    8.3465    2.4729   -0.1892 H   0  0  0  0  0  0  0  0  0 23
    8.5642    1.3857   -1.5820 H   0  0  0  0  0  0  0  0  0 24
    1.8048    0.3485   -0.1424 H   0  0  0  0  0  0  0  0  0 25
    2.1516    1.4722    1.1941 H   0  0  0  0  0  0  0  0  0 26
    3.2003   -2.7394   -0.1518 H   0  0  0  0  0  0  0  0  0 27
    2.3283   -1.1920   -0.0404 H   0  0  0  0  0  0  0  0  0 28
    3.3144   -1.7584    1.3286 H   0  0  0  0  0  0  0  0  0 29
    9.0917   -2.6336   -0.2223 H   0  0  0  0  0  0  0  0  0 30
    8.9694   -1.6206    1.2357 H   0  0  0  0  0  0  0  0  0 31
    9.8553   -1.0265   -0.1890 H   0  0  0  0  0  0  0  0  0 32
    0.2105    2.2563   -0.1472 H   0  0  0  0  0  0  0  0  0 33
    1.2257    2.2716   -1.6087 H   0  0  0  0  0  0  0  0  0 34
    1.5724    3.3950   -0.2726 H   0  0  0  0  0  0  0  0  0 35
   10.5450    1.7376   -0.4177 H   0  0  0  0  0  0  0  0  0 36
  1  8  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 16  1  0  0  0
  5  9  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 10  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 11  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 12  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
91

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diethylheptan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-diethyl-1-heptanol

> <PUBCHEM_IUPAC_NAME>
2,4-diethylheptan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-diethylheptan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diethylheptan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MPSSVYBWYAOYHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
172.183

> <PUBCHEM_MOLECULAR_FORMULA>
C11H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
172.308

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CC)CC(CC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CC)CC(CC)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2  13  3
4  16  3

$$$$
