417493 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 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 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 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10.4142 9.7942 9.1742 27.3608 27.9808 28.6008 6.9501 6.3301 5.7101 20.5851 19.788 13.7258 14.5229 30.9774 30.1803 3.3335 4.1306 31.4449 2.866 20.4326 21.0526 21.6726 13.8783 13.2583 12.6383 18.922 19.719 15.3889 14.5919 17.5885 32.6209 32.8478 32.0009 30.8249 31.4449 32.0649 1.69 1.4631 2.31 3.486 2.866 2.246 17.121 16.3239 17.8005 18.199 16.7224 0.81 0.31 -1.19 0.31 0.81 0.81 0.31 0.31 0.81 0.81 0.31 0.81 0.81 0.31 0.31 0.31 0.81 0.81 0.31 0.81 0.31 0.31 0.81 0.31 0.81 -0.69 1.81 -0.69 1.81 0.81 0.31 0.81 0.31 0.31 0.81 -0.69 1.81 0.31 0.81 0.31 0.81 -0.69 0.31 1.81 0.81 -0.69 -0.115 1.235 1.285 1.285 -0.1649 -0.1649 -0.115 1.235 1.285 1.285 -0.1649 -0.1649 1.285 1.285 1.285 1.285 -0.1649 -0.1649 -0.1649 -0.1649 -0.1649 -0.1649 1.285 1.285 1.285 1.285 -0.1649 -0.1649 1.285 1.285 -0.1649 -0.1649 -0.115 1.235 -0.1649 -0.1649 1.285 1.285 -0.69 -1.31 -0.69 1.81 2.43 1.81 -0.69 -1.31 -0.69 1.81 2.43 1.81 1.285 1.285 -0.1649 -0.1649 1.285 1.285 -0.1649 -0.1649 0.93 0.19 -0.69 -1.31 -0.69 1.81 2.43 1.81 -0.1649 -0.1649 1.285 1.285 1.16 0.2731 1.12 1.3469 -0.69 -1.31 -0.69 0.8469 0 -0.2269 1.81 2.43 1.81 1.285 1.285 -1.2726 -0.5823 -1.81 3 3 3 3 3 3 3 4 5 8 9 22 23 40 47 48 53 54 79 80 117 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A0800202000000060000000000000000000000000000000000000001100200000002400005000003000180C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)-1-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ISDBCJSGCHUHFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 17.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.67334666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H88O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 653.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.67334666 46 7 0 7 0 0 0 0 1 1