85781 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 20 13 20 20 6 8 12 21 7 9 13 22 10 23 24 11 25 26 16 27 28 17 29 30 14 31 32 15 33 34 35 36 37 38 18 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 8 12 21 3 1 5 7 9 13 22 3 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8.9282 7.1962 8.0622 10.6603 5.4641 11.5263 4.5981 10.6603 5.4641 12.3923 3.732 9.7942 6.3301 13.2583 2.866 11.5263 4.5981 14.1244 2 8.0622 11.1972 5.4641 11.9248 11.1278 4.9966 4.1996 10.0497 10.4482 5.6762 6.0747 11.9938 12.7908 3.3335 4.1306 10.1928 9.3957 6.7287 5.9316 13.6569 12.8598 3.2646 2.4675 11.2163 12.0632 11.8363 4.2881 4.0611 4.9081 13.8144 14.6613 14.4344 1.69 1.4631 2.31 0 0 1.5 -0 0 0.5 0.5 -1 -1 -0 0 0.5 0.5 0.5 0.5 -1.5 -1.5 -0 0 0.5 -0.31 0.62 0.9749 0.9749 0.9749 0.9749 -0.8923 -1.5826 -1.5826 -0.8923 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 0.9749 0.9749 0.9749 0.9749 -2.0369 -1.81 -0.9631 -0.9631 -1.81 -2.0369 -0.5369 -0.31 0.5369 0.5369 -0.31 -0.5369 3 3 4 5 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A0800202080000040008000000080000000000000000000000000010000200000020000004000004000180C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid bis(2-ethylhexyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-ethylhexyl) carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid bis(2-ethylhexyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H34O3/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXTQQOLKZBLYDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.25079494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H34O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)OCC(CC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)OCC(CC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.25079494 20 2 0 2 0 0 0 0 1 -1