546874 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 6 6 6 6 6 1 1 1 1 2 2 3 4 5 6 6 7 8 9 6 11 7 12 8 9 10 7 8 9 10 10 1 1 1 1 2 2 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.4608 4.2208 3.133 5.9809 5.3086 3.4118 4.2208 3.7208 5.0298 4.7208 2 4.7578 0.2402 1.5189 -1.8289 0.2402 -1.8289 -0.0689 0.5189 -1.0199 -0.0689 -1.0199 -0.1747 1.8289 8 8 8 8 8 6 6 7 8 9 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 246 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100603800000000000000000000000000000100000000000000000000000000000000000A0000080000080400800000000000020088008050000200000020200000080140004800001608000000400004A0000801028220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxycyclopent-4-ene-1,2,3-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxycyclopent-4-ene-1,2,3-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxycyclopent-4-ene-1,2,3-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxycyclopent-4-ene-1,2,3-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(oxidanyl)cyclopent-4-ene-1,2,3-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dihydroxycyclopent-4-ene-1,2,3-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBSLJAJQOVYTRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 141.99022316 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=O)C(=O)C1=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=O)C(=O)C1=O)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 2021.10.14 141.99022316 10 0 0 0 0 0 0 0 1 -1