11552
  DSViewer          3D                             0

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.6092    0.8519   -0.1334 O   0  0  0  0  0  0  0  0  0  1
    2.9825    0.5148    0.0676 C   0  0  0  0  0  0  0  0  0  2
    4.2828    1.0448   -0.5661 C   0  0  0  0  0  0  0  0  0  3
    1.7744    1.0372   -0.7309 C   0  0  0  0  0  0  0  0  0  4
    2.9849   -1.0261    0.0432 C   0  0  0  0  0  0  0  0  0  5
    5.4639    0.5420    0.2128 C   0  0  0  0  0  0  0  0  0  6
    2.9135    0.8649    1.1078 H   0  0  0  0  0  0  0  0  0  7
    4.3526    0.6958   -1.5963 H   0  0  0  0  0  0  0  0  0  8
    4.2756    2.1346   -0.5508 H   0  0  0  0  0  0  0  0  0  9
    0.8534    0.6630   -0.2838 H   0  0  0  0  0  0  0  0  0 10
    1.8433    0.6918   -1.7625 H   0  0  0  0  0  0  0  0  0 11
    1.7699    2.1270   -0.7126 H   0  0  0  0  0  0  0  0  0 12
    2.0641   -1.3985    0.4920 H   0  0  0  0  0  0  0  0  0 13
    3.8399   -1.3976    0.6081 H   0  0  0  0  0  0  0  0  0 14
    3.0524   -1.3735   -0.9878 H   0  0  0  0  0  0  0  0  0 15
    5.3113   -0.0960    1.0832 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  5  1  0  0  0
  2  7  1  0  0  0
  3  6  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>
11552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
39.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbutanal

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanal

> <PUBCHEM_IUPAC_NAME>
3-methylbutanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbutanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyraldehyde

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

> <PUBCHEM_IUPAC_INCHIKEY>
YGHRJJRRZDOVPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
86.0732

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
86.1323

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC=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>
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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
