53849749 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 13 13 13 14 14 14 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 15 15 4 5 24 24 8 9 10 15 11 12 13 14 27 28 16 29 30 31 32 33 34 35 36 37 38 39 17 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 15 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 9.7942 10.6603 8.9282 8.0622 7.1962 6.3301 11.5263 12.3923 11.0263 12.0263 13.2583 11.8923 12.8923 10.0263 10.6603 11.5263 9.5263 10.0263 5.4641 4.5981 3.732 5.4641 2.866 6.3301 4.5981 2 11.6089 10.9186 12.5012 12.5012 13.5683 13.7953 12.9483 12.4292 11.5823 11.3554 12.3554 13.2023 13.4292 9.4437 10.1339 10.9893 11.2163 12.0632 9.0513 9.0513 10.5632 10.3363 9.4893 5.4641 4.9966 4.1996 3.3335 4.1306 5.6762 6.0747 3.2646 2.4675 4.2881 4.0611 4.9081 1.69 1.4631 2.31 -0.299 -1.799 -0.799 -0.299 -0.799 0.701 -0.299 0.201 0.567 -1.1651 0.701 1.067 -0.6651 0.567 -0.799 -2.0311 1.433 2.299 -0.799 -0.299 -0.799 -1.799 -0.299 -0.299 -2.299 -0.799 0.779 1.1776 -1.5636 -0.7665 0.164 1.011 1.2379 1.377 1.6039 0.757 -0.9751 -1.202 -0.3551 0.3549 -0.0436 -1.7211 -2.568 -2.3411 1.8315 1.0345 1.989 2.836 2.609 -0.179 0.1759 0.1759 -1.274 -1.274 -2.3816 -1.6914 0.1759 0.1759 -1.7621 -2.609 -2.836 -0.2621 -1.109 -1.336 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 2019.06.18 415 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000400000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8400F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-tert-butyl-2-ethyl-hexaneperoxoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-2-ethylhexaneperoxoic acid (2-ethyl-1-oxohexyl)dioxy ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-<I>tert</I>-butyl-2-ethylhexaneperoxoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-tert-butyl-2-ethylhexaneperoxoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethylhexanoylperoxy 2-tert-butyl-2-ethyl-hexaneperoxoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-2-ethyl-hexaneperoxoic acid 2-ethylhexanoylperoxy ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H38O6/c1-8-12-14-16(10-3)17(21)23-25-26-24-18(22)20(11-4,15-13-9-2)19(5,6)7/h16H,8-15H2,1-7H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOXXPHAEJJZBOZ-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)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)C(C)(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