7359
  -OEChem-11232504292D

 19 18  0     0  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylbutanal

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethylbutanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethylbutanal

> <PUBCHEM_IUPAC_NAME>
2-ethylbutanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylbutanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylbutyraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNNGUFMVYQJGTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
100.088815002

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
100.16

> <PUBCHEM_SMILES>
CCC(CC)C=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCC(CC)C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
