CID | 36 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 186 |
pubchem_cactvs_hbond_acceptor | 5 |
pubchem_cactvs_hbond_donor | 3 |
pubchem_cactvs_rotatable_bond | 4 |
pubchem_cactvs_subskeys | AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 2-hydroxy-3-isopropyl-butanedioic acid |
pubchem_iupac_cas_name | 2-hydroxy-3-isopropylbutanedioic acid |
pubchem_iupac_systematic_name | 2-hydroxy-3-propan-2-yl-butanedioic acid |
pubchem_iupac_traditional_name | 2-hydroxy-3-isopropyl-succinic acid |
pubchem_nist_inchi | InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12) |
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(C(C(=O)O)O)C(=O)O |
pubchem_openeye_iso_smiles | CC(C)C(C(C(=O)O)O)C(=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 | 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 | 1 |
pubchem_bondannotations | 6 13 3
8 15 3 |