8033 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 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 3.732 4.5981 2.866 5.4641 2 2.366 3.366 6.3301 5.9641 4.9641 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 6.6401 6.8671 6.0201 5.4272 6.2741 6.501 5.501 4.6541 4.4272 0.25 -0.25 -0.25 0.25 -0.75 0.616 -1.116 0.75 -0.616 1.116 -0.2131 -1.06 -1.2869 0.926 1.153 0.306 -1.426 -1.653 -0.806 0.2131 1.06 1.2869 -0.926 -1.153 -0.306 1.426 1.653 0.806 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000400000C448080000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butylperoxy-2-methyl-propane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyldioxy-2-methylpropane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>tert</I>-butylperoxy-2-methylpropane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butylperoxy-2-methylpropane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butylperoxy-2-methyl-propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butylperoxy-2-methyl-propane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LSXWFXONGKSEMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.130679813 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H18O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OOC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OOC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.130679813 10 0 0 0 0 0 0 0 1 -1