12241382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 15 2 16 2 17 2 18 2 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 7 9 11 8 10 12 8 15 16 10 17 18 19 20 21 22 23 24 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 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 17 18 19 20 21 22 23 24 2.5369 4.269 4.269 2.5369 3.403 3.403 2.5369 2.5369 4.269 4.269 3.403 3.403 2.5369 4.269 2 2 4.8059 4.8059 1.9169 2.5369 3.1569 4.889 4.269 3.649 -2.5 2.5 -2.5 2.5 -1 1 -0.5 0.5 -0.5 0.5 -2 2 -3.5 3.5 -0.81 0.81 -0.81 0.81 -3.5 -4.12 -3.5 3.5 4.12 3.5 8 8 8 8 8 8 5 5 6 6 7 9 7 9 8 10 8 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 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 0 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C00809802320880000400880220D208000200002400000888010008C808263280351880310024C00108A98788C8308E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,5,6-tetradeuteriobenzene-1,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3/i3D,4D,5D,6D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WOZVHXUHUFLZGK-LNFUJOGGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.08301578 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C1=C(C(=C(C(=C1C(=O)OC)[2H])[2H])C(=O)OC)[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.08301578 14 0 0 0 0 0 0 4 1 -1