| CID | 47 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 128 |
| pubchem_cactvs_hbond_acceptor | 3 |
| pubchem_cactvs_hbond_donor | 1 |
| pubchem_cactvs_rotatable_bond | 3 |
| pubchem_cactvs_subskeys | AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 3-methyl-2-oxo-pentanoic acid |
| pubchem_iupac_cas_name | 3-methyl-2-oxopentanoic acid |
| pubchem_iupac_systematic_name | 3-methyl-2-oxo-pentanoic acid |
| pubchem_iupac_traditional_name | 2-keto-3-methyl-valeric acid |
| pubchem_nist_inchi | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 130.062994 |
| pubchem_molecular_formula | C6H10O3 |
| pubchem_molecular_weight | 130.1418 |
| pubchem_openeye_can_smiles | CCC(C)C(=O)C(=O)O |
| pubchem_openeye_iso_smiles | CCC(C)C(=O)C(=O)O |
| pubchem_cactvs_tpsa | 54.4 |
| pubchem_monoisotopic_weight | 130.062994 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 9 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 1 |
| 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_bondannotations | 4 10 3 |
