21903710 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 55 56 8 8 8 8 6 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 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 21 22 21 22 7 11 13 14 8 12 15 16 9 23 24 10 25 26 17 18 27 19 20 28 21 29 30 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 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 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7.1962 8.0622 6.3301 8.9282 4.5981 10.6603 3.732 11.5263 2.866 12.3923 5.4641 9.7942 4.0981 5.0981 11.1603 10.1603 2 2.866 13.2583 12.3923 6.3301 8.9282 3.3335 4.1306 11.9248 11.1278 2.866 11.8554 5.8626 5.0656 9.3957 10.1928 4.635 3.7881 3.5611 4.5611 5.4081 5.635 10.6233 11.4703 11.6972 10.6972 9.8503 9.6233 1.69 1.4631 2.31 3.486 2.866 2.246 13.5683 13.7953 12.9483 11.7723 12.3923 13.0123 0.25 -0.25 -1.25 1.25 -0.25 0.25 -0.75 0.75 -0.25 0.25 0.25 -0.25 0.616 -1.116 -0.616 1.116 -0.75 0.75 0.75 -0.75 -0.25 0.25 -1.225 -1.225 1.225 1.225 -0.87 -0.06 0.7249 0.7249 -0.7249 -0.7249 0.926 1.153 0.306 -1.426 -1.653 -0.806 -0.926 -1.153 -0.306 1.426 1.653 0.806 -0.2131 -1.06 -1.2869 0.75 1.37 0.75 0.2131 1.06 1.2869 -0.75 -1.37 -0.75 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000400000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexanoyl 3,3,5-trimethylhexaneperoxoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexaneperoxoic acid (3,3,5-trimethyl-1-oxohexyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexanoyl 3,3,5-trimethylhexaneperoxoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexanoyl 3,3,5-trimethylhexaneperoxoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexanoyl 3,3,5-trimethylhexaneperoxoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,5-trimethylhexaneperoxoic acid 3,3,5-trimethylhexanoyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H34O4/c1-13(2)9-17(5,6)11-15(19)21-22-16(20)12-18(7,8)10-14(3)4/h13-14H,9-12H2,1-8H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WPIYAXQPRQYXCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.24570956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C)(C)CC(=O)OOC(=O)CC(C)(C)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C)(C)CC(=O)OOC(=O)CC(C)(C)CC(C)C 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 2021.10.14 314.24570956 22 0 0 0 0 0 0 0 1 -1