61177
  -OEChem-11232513232D

 23 22  0     0  0  0  0  0  0999 V2000
    7.1962   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
61.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid hexyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexyl formate

> <PUBCHEM_IUPAC_NAME>
hexyl formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OUGPMNMLWKSBRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
130.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
130.18

> <PUBCHEM_SMILES>
CCCCCCOC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCOC=O

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
