70619457 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 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 34 34 35 35 35 36 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 41 10 60 15 74 18 80 24 81 29 103 30 104 37 105 39 111 41 115 12 13 14 15 16 17 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 19 22 61 23 62 63 21 24 64 65 25 66 67 68 69 70 71 72 73 75 76 77 78 79 27 28 29 31 82 32 83 84 85 34 35 86 33 87 33 88 89 90 91 92 93 94 95 37 38 96 97 98 99 100 101 102 40 106 107 108 109 110 112 113 114 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 1 1 1 1 2 1 1 1 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 18 3 19 22 61 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 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 8.807 14.4789 11.8808 4.001 3.135 14.0459 11.8808 14.0459 17.5528 7.9409 12.7469 7.0749 7.4409 8.4409 13.6129 11.8808 12.7469 12.7469 13.6129 2.269 1.403 12.7469 14.4789 3.135 0.5369 2.269 1.403 3.135 2.269 13.1799 1.403 3.135 2.269 12.3138 13.1799 13.6129 12.7469 14.4789 13.1799 12.3138 18.4188 13.2838 6.7649 6.538 7.3849 7.9779 7.1309 6.904 7.904 8.7509 8.9779 14.0114 13.2144 12.1908 11.3439 11.5708 12.1269 12.7469 13.3669 9.3439 12.2099 14.0114 13.2144 1.8705 2.6675 1.8015 1.0044 12.1269 12.7469 13.3669 14.1689 15.0158 14.7889 15.0158 3.5335 2.7365 0.2269 0 0.8469 11.3439 4.538 0.866 3.672 2.0569 1.6584 13.7168 0.866 3.672 2.269 12.6238 11.7769 12.0038 12.5599 13.1799 13.7999 14.0114 13.2144 12.3483 13.1454 14.1689 15.0158 14.7889 3.135 14.5828 11.3439 12.7813 13.5784 12.6238 11.7769 12.0038 14.5828 18.7288 18.9557 18.1088 17.0158 9.9663 10.8719 2.12 5.8773 12.9722 6.715 14.9458 18.3957 8.9663 9.4663 10.8719 8.9663 10.3323 8.6003 11.3719 11.3719 9.8719 1.62 2.12 5.8773 6.3773 0.62 1.62 6.3773 5.8773 11.4722 10.9722 10.9722 12.4722 6.215 9.9722 9.9722 9.4722 6.715 5.215 14.9458 14.4458 14.4458 17.8957 18.3957 9.4663 10.5619 9.5032 8.6563 8.4294 10.6423 10.8693 10.0223 8.2903 8.0633 8.9103 11.8468 11.8468 11.9088 11.6819 10.8349 9.8719 9.2519 9.8719 9.6563 1.31 2.595 2.595 5.4023 5.4023 6.8522 6.8522 0.62 0 0.62 1.0831 1.31 2.1569 11.1819 6.8522 6.8522 6.4142 5.5673 5.3404 1.81 6.1873 11.2822 11.2822 13.0548 12.3646 5.905 9.6622 9.6622 8.8522 7.2519 7.025 6.178 5.215 4.595 5.215 15.4207 15.4207 13.9708 13.9708 13.9088 14.1358 14.9827 13.5922 6.405 14.6358 17.4207 17.4207 18.9326 18.7057 17.8587 18.0857 8.9294 9.7763 10.0032 9.2763 3 8 8 8 8 8 8 18 26 26 27 28 31 32 3 27 28 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 154 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C00000000000000000000000000000000000000300000000000000000010000001A00000800000D54A0980232008000020080022042000002000020000008880000088808362280111080700024C00108980780C0200E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butanol;2-butanol;ethanol;methanol;2-methyl-1-propanol;2-methyl-2-propanol;phenylmethanol;1-propanol;2-propanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-1-ol;butan-2-ol;ethanol;methanol;2-methylpropan-1-ol;2-methylpropan-2-ol;phenylmethanol;propan-1-ol;propan-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H8O.4C4H10O.2C3H8O.C2H6O.CH4O/c8-6-7-4-2-1-3-5-7;1-4(2,3)5;1-4(2)3-5;1-3-4(2)5;1-2-3-4-5;1-3(2)4;1-2-3-4;1-2-3;1-2/h1-5,8H,6H2;5H,1-3H3;2*4-5H,3H2,1-2H3;5H,2-4H2,1H3;3-4H,1-2H3;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQRONOKWXIXPKH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.53328393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H74O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCO.CCCO.CCC(C)O.CCO.CC(C)CO.CC(C)O.CC(C)(C)O.CO.C1=CC=C(C=C1)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCO.CCCO.CCC(C)O.CCO.CC(C)CO.CC(C)O.CC(C)(C)O.CO.C1=CC=C(C=C1)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.53328393 41 1 0 1 0 0 0 0 9 -1