54330811 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 57 58 59 60 61 62 63 64 8 8 8 8 8 8 6 6 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 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 3 13 13 4 5 24 24 8 9 10 13 11 27 28 12 29 30 14 31 32 15 16 33 17 34 35 36 37 38 39 40 41 42 43 44 18 45 46 47 48 49 20 22 24 50 21 51 52 23 53 54 25 55 56 26 57 58 59 60 61 62 63 64 1 1 2 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 1 1 1 1 1 1 1 1 7 8 9 10 13 3 1 19 20 22 24 50 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 55 56 57 58 59 60 61 62 63 64 6.3301 5.4641 7.1962 8.0622 8.9282 9.7942 4.5981 3.732 4.0981 5.0981 2.866 4.5981 5.4641 4.5981 2 2.866 4.0981 4.5981 10.6603 11.5263 12.3923 10.6603 13.2583 9.7942 11.5263 14.1244 3.3335 4.1306 3.6231 3.6231 5.573 5.573 3.403 5.073 5.073 4.0611 4.2881 5.135 1.69 1.4631 2.31 3.486 2.866 2.246 3.6231 3.6231 5.135 4.9081 4.0611 11.1972 11.1278 11.9248 12.7908 11.9938 10.4482 10.0497 12.8598 13.6569 11.8363 12.0632 11.2163 14.4344 14.6613 13.8144 -0.866 0.634 -0.366 -0.866 -0.366 -1.866 -0.866 -1.366 -0 -1.732 -0.866 0.866 -0.366 -2.5981 -1.366 0.134 1.732 2.5981 -0.366 -0.866 -0.366 0.634 -0.866 -0.866 1.134 -0.366 -1.841 -1.841 0.3985 -0.3985 -2.1306 -1.3335 -0.556 0.4675 1.2646 -2.2881 -3.135 -2.9081 -0.8291 -1.676 -1.903 0.134 0.754 0.134 2.1306 1.3335 2.2881 3.135 2.9081 -0.056 -1.341 -1.341 0.1089 0.1089 1.2166 0.5263 -1.341 -1.341 0.597 1.444 1.6709 -0.903 -0.056 0.1709 3 3 7 19 10 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000400000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-ethyl-2-isobutyl-hexaneperoxoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-(2-methylpropyl)hexaneperoxoic acid (2-ethyl-1-oxohexyl)dioxy ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-isobutyl-hexaneperoxoic acid 2-ethylhexanoylperoxy ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H38O6/c1-7-11-13-17(9-3)18(21)23-25-26-24-19(22)20(10-4,14-12-8-2)15-16(5)6/h16-17H,7-15H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SYFFKMXIIZYEBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.26683893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H38O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.26683893 26 2 0 2 0 0 0 0 1 -1