53874672 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 8 8 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 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 15 15 15 17 17 17 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 16 16 4 5 24 24 8 10 11 12 9 16 25 13 14 15 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 44 45 46 47 20 21 22 23 24 48 49 50 51 52 53 54 55 56 57 58 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 8 7 9 16 25 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 5.4641 7.1962 5.4641 4.5981 4.5981 2.866 7.1962 6.3301 5.4641 8.0622 7.6962 6.6962 4.5981 4.9641 5.9641 6.3301 8.9282 9.7942 2.866 3.732 2 3.366 2.366 3.732 6.8671 8.4607 7.6636 7.1592 8.0062 8.2331 7.2331 6.3862 6.1592 4.9081 4.0611 4.2881 4.4272 4.6541 5.501 6.501 6.2741 5.4272 8.5297 9.3267 10.1042 10.3312 9.4842 3.9441 4.3426 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 1.25 1.25 0.25 -0.25 -1.25 -1.25 3.25 2.75 3.25 3.75 2.384 4.116 3.75 2.384 4.116 1.75 3.25 3.75 -3.25 -2.75 -3.75 -4.116 -2.384 -1.75 2.44 4.225 4.225 2.074 1.847 2.694 4.426 4.653 3.806 4.2869 4.06 3.2131 2.694 1.847 2.074 3.806 4.653 4.426 2.775 2.775 3.2131 4.06 4.2869 -3.3326 -2.6423 -3.2131 -4.06 -4.2869 -4.426 -4.653 -3.806 -2.074 -1.847 -2.694 3 8 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 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 12 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 3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethyl-hexaneperoxoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-3,3-dimethylhexaneperoxoic acid (3,3-dimethyl-1-oxobutyl)dioxy ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethylbutanoylperoxy 2-<I>tert</I>-butyl-3,3-dimethylhexaneperoxoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethylhexaneperoxoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethyl-hexaneperoxoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butyl-3,3-dimethyl-hexaneperoxoic acid 3,3-dimethylbutanoylperoxy ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O6/c1-10-11-18(8,9)14(17(5,6)7)15(20)22-24-23-21-13(19)12-16(2,3)4/h14H,10-12H2,1-9H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HFOIWTDMPVWRDJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.23553880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(C)C(C(=O)OOOOC(=O)CC(C)(C)C)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(C)C(C(=O)OOOOC(=O)CC(C)(C)C)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 2021.05.07 346.23553880 24 1 0 1 0 0 0 0 1 -1