| CID | 77 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 198 |
| pubchem_cactvs_hbond_acceptor | 5 |
| pubchem_cactvs_hbond_donor | 3 |
| pubchem_cactvs_rotatable_bond | 4 |
| pubchem_cactvs_subskeys | AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 2-hydroxy-2-isopropyl-butanedioic acid |
| pubchem_iupac_cas_name | 2-hydroxy-2-isopropylbutanedioic acid |
| pubchem_iupac_systematic_name | 2-hydroxy-2-propan-2-yl-butanedioic acid |
| pubchem_iupac_traditional_name | 2-hydroxy-2-isopropyl-succinic acid |
| pubchem_nist_inchi | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 176.068473 |
| pubchem_molecular_formula | C7H12O5 |
| pubchem_molecular_weight | 176.16718 |
| pubchem_openeye_can_smiles | CC(C)C(CC(=O)O)(C(=O)O)O |
| pubchem_openeye_iso_smiles | CC(C)C(CC(=O)O)(C(=O)O)O |
| pubchem_cactvs_tpsa | 94.8 |
| pubchem_monoisotopic_weight | 176.068473 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 12 |
| 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 | 1 |
| pubchem_bondannotations | 6 1 3 |
