68328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 9 15 10 16 9 10 8 9 11 12 8 10 13 14 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5.135 7.7331 2.5369 6.8671 3.403 6.001 4.269 5.135 6.8671 3.403 6.3996 5.6025 4.6675 3.8705 8.27 2 -0.75 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 0.25 1.225 1.225 1.225 1.225 0.44 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000000000000000000000000000001A000008000008048080000008000002000800809008000000000000000000010000000000160800000040000420000000008826000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxidanylidenepentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ketoglutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OXTNCQMOKLOUAM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.02152329 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.02152329 10 0 0 0 0 0 0 0 1 -1