CID | 39 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 169 |
pubchem_cactvs_hbond_acceptor | 3 |
pubchem_cactvs_hbond_donor | 0 |
pubchem_cactvs_rotatable_bond | 0 |
pubchem_cactvs_subskeys | AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSggAICCAAABAAIAICQCAIAAAAAAAAAAAFAAAAAABQAAAQCAAAEIAAAAAACAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 4,4-dimethyltetrahydrofuran-2,3-dione |
pubchem_iupac_cas_name | 4,4-dimethyltetrahydrofuran-2,3-dione |
pubchem_iupac_systematic_name | 4,4-dimethyloxolane-2,3-dione |
pubchem_iupac_traditional_name | 4,4-dimethyltetrahydrofuran-2,3-quinone |
pubchem_nist_inchi | InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 128.047344 |
pubchem_molecular_formula | C6H8O3 |
pubchem_molecular_weight | 128.12592 |
pubchem_openeye_can_smiles | CC1(COC(=O)C1=O)C |
pubchem_openeye_iso_smiles | CC1(COC(=O)C1=O)C |
pubchem_cactvs_tpsa | 43.4 |
pubchem_monoisotopic_weight | 128.047344 |
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 |