6506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 11 14 12 15 13 16 11 12 13 9 10 11 12 20 21 13 22 23 17 25 26 18 27 28 19 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 7.232 3.768 3.5 6.366 5.5 3.5 5.5 4.634 5 6.366 4.634 4 8.0981 2.9019 2.5 8.9641 2.0359 2 4.4219 4.0234 5.5826 4.8923 5.69 8.4966 7.6996 3.3004 2.5034 1.9174 2.6077 8.6541 9.501 9.2741 1.7259 1.499 2.3459 2.5369 1.69 1.4631 -1.1651 -0.299 -2.299 1.433 1.201 -2.299 -0.299 -0.299 -0.799 0.567 0.201 -1.799 0.567 0.201 -1.799 1.433 -0.299 -2.299 2.299 -0.2164 -0.9067 0.779 1.1776 -1.702 0.6759 0.6759 -1.3241 -1.3241 1.221 0.8224 -0.836 -0.609 0.2379 -1.7621 -2.609 -2.836 2.609 2.836 1.989 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000800000C44A08002020800000600080000900802000000000000000001400000010016000000024000052000030000CB26080A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 triethyl 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid triethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 triethyl 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 triethyl 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 triethyl 2-oxidanylpropane-1,2,3-tricarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid triethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DOOTYTYQINUNNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.12090297 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.12090297 19 0 0 0 0 0 0 0 1 -1