22367351 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 65 66 67 68 69 70 8 8 8 8 6 6 6 6 6 6 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 27 27 28 29 29 30 15 55 16 56 26 69 28 70 7 9 11 12 8 10 13 14 15 17 16 18 19 31 32 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 18 17 47 48 49 50 51 52 53 54 22 23 24 25 26 27 57 58 59 60 61 62 63 64 65 29 28 66 30 30 67 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6.538 10.0021 0.5369 4.001 8.27 8.27 8.27 8.27 8.27 8.27 9.27 7.27 7.27 9.27 7.404 9.136 9.136 7.404 9.136 7.404 2.269 2.269 2.269 3.269 1.269 1.403 3.135 3.135 1.403 2.269 8.058 7.6594 8.4821 8.8806 9.27 9.89 9.27 7.27 6.65 7.27 7.27 6.65 7.27 9.27 9.89 9.27 9.673 6.8671 9.446 9.673 8.826 7.094 6.8671 7.714 6.001 10.539 2.889 2.269 1.649 3.269 3.889 3.269 1.269 0.649 1.269 3.672 0.866 2.269 0 4.001 5.0369 3.0369 4.0369 2.0369 6.0369 2.0369 5.0369 3.0369 7.0369 1.0369 6.0369 6.0369 2.0369 2.0369 4.5369 3.5369 4.5369 3.5369 7.5369 0.5369 5.0369 4.0369 6.0369 5.0369 5.0369 3.5369 3.5369 2.5369 2.5369 2.0369 7.6195 6.9293 0.4543 1.1446 5.4169 6.0369 6.6569 6.6569 6.0369 5.4169 2.6569 2.0369 1.4169 1.4169 2.0369 2.6569 4.8469 3.2269 7 7.8469 8.0739 1.0739 0.2269 0 4.7269 3.3469 6.0369 6.6569 6.0369 4.4169 5.0369 5.6569 5.6569 5.0369 4.4169 3.8469 2.2269 1.4169 3.7269 1.4169 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 15 16 22 22 26 27 28 29 15 17 16 18 18 17 26 27 29 28 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00FC1000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,5-bis(1,1-dimethylpropyl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-<I>tert</I>-butylbenzene-1,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol;2-tert-butylbenzene-1,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-tert-butylhydroquinone;2,5-ditert-amylhydroquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H26O2.C10H14O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2;1-10(2,3)8-6-7(11)4-5-9(8)12/h9-10,17-18H,7-8H2,1-6H3;4-6,11-12H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AEUVXDHFUSTFEL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.29265975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H40O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O.CC(C)(C)C1=C(C=CC(=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O.CC(C)(C)C1=C(C=CC(=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.29265975 30 0 0 0 0 0 0 0 2 -1