142558 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 8 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 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 2 42 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 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 4.2057 3.7057 4.5718 3.2057 2.9397 5.4378 4.3981 5.4378 2.7057 2.3397 3.7058 2.1736 3.5825 2 5.7478 5.9747 5.1278 5.0087 4.2904 3.7875 5.1278 5.9747 5.7478 2.1688 2.3957 3.2426 2.6497 1.8028 2.0297 3.1689 4.0158 4.2427 2.5722 1.6987 1.7751 4.0574 3.981 3.1075 1.7879 1.4174 2.2121 4.7427 -0.7424 0.1236 0.6236 -0.7424 0.7664 1.1236 1.6084 0.1236 -1.6084 -0.2424 -1.6084 1.4092 1.5325 0.4244 0.5867 1.4336 1.6606 1.7161 2.219 1.5008 -0.4133 -0.1864 0.6606 -1.2984 -2.1453 -1.9184 0.2945 0.0676 -0.7793 -1.9185 -2.1454 -1.2984 1.8842 1.8077 0.9343 1.1339 2.0074 1.931 1.007 0.2123 -0.1582 -1.0524 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000E448080000200000002000000000000000000000000000000000000000000020000000040000000000000000000000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-butyl-2,2,4,4-tetramethyl-3-pentanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-<I>tert</I>-butyl-2,2,4,4-tetramethylpentan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIUBOLYWYDGCSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.214015512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H28O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.214015512 14 0 0 0 0 0 0 0 1 -1