7284
  DSViewer          3D                             0

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.5300    0.1984   -0.2265 O   0  0  0  0  0  0  0  0  0  1
    4.1812    0.1980    0.1107 C   0  0  3  0  0  0  0  0  0  2
    2.9511    0.7152   -0.6621 C   0  0  0  0  0  0  0  0  0  3
    4.1989   -1.3430    0.1529 C   0  0  0  0  0  0  0  0  0  4
    1.6605    0.2253    0.0230 C   0  0  0  0  0  0  0  0  0  5
    5.4401    0.6883   -0.5421 C   0  0  0  0  0  0  0  0  0  6
    4.1492    0.5699    1.1450 H   0  0  0  0  0  0  0  0  0  7
    2.9632    1.8051   -0.6737 H   0  0  0  0  0  0  0  0  0  8
    2.9825    0.3400   -1.6850 H   0  0  0  0  0  0  0  0  0  9
    5.0764   -1.6819    0.7035 H   0  0  0  0  0  0  0  0  0 10
    4.2351   -1.7345   -0.8638 H   0  0  0  0  0  0  0  0  0 11
    3.2978   -1.7038    0.6489 H   0  0  0  0  0  0  0  0  0 12
    0.7944    0.5935   -0.5269 H   0  0  0  0  0  0  0  0  0 13
    1.6269    0.6001    1.0460 H   0  0  0  0  0  0  0  0  0 14
    1.6462   -0.8645    0.0351 H   0  0  0  0  0  0  0  0  0 15
    5.3934    1.4760   -1.2942 H   0  0  0  0  0  0  0  0  0 16
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
41.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbutanal

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanal

> <PUBCHEM_IUPAC_NAME>
2-methylbutanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbutanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BYGQBDHUGHBGMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
86.0732

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
86.1323

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
86.0732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  7  3
3  8  3

$$$$
