17913 1 2 3 4 5 6 7 8 9 10 8 8 8 8 6 6 6 6 1 1 1 1 2 2 3 4 5 5 6 7 5 9 6 10 7 8 6 7 8 8 1 1 1 1 2 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 4.4142 4.4142 2 2 3.7071 3.7071 2.7071 2.7071 4.2538 4.2538 1.2071 -1.2071 1.2071 -1.2071 0.5 -0.5 0.5 -0.5 1.806 -1.806 8 8 8 8 5 5 6 7 6 7 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0000037100603800000000000000000000000000400000000000000000000000000000000000000A000008000008040080000000000002008800805000020000002020000008014000480000040000000040000420000001004000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxycyclobut-3-ene-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxycyclobut-3-ene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxycyclobut-3-ene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxycyclobut-3-ene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-bis(oxidanyl)cyclobut-3-ene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxycyclobut-3-ene-1,2-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWEBUXCTKOWPCW-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 2021.10.14 113.99530854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=O)C1=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=O)C1=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 113.99530854 8 0 0 0 0 0 0 0 1 -1