70559881 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 12 74 12 4 5 8 12 6 36 37 7 38 39 9 40 41 10 42 43 17 18 11 44 45 14 46 47 13 48 49 15 50 51 16 52 53 19 54 55 22 56 57 24 58 25 59 20 60 61 21 62 63 23 64 65 27 66 67 26 68 69 29 70 29 71 28 72 73 31 75 76 30 77 78 79 32 80 81 34 82 83 33 84 85 35 86 87 88 89 90 91 92 93 1 1 2 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 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 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 1 1 1 3 4 5 8 12 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 9.866 8.134 9 10 8 10.5 7.5 9 11.5 6.5 12 9 13 6 13.5 5 9.866 8.134 14.5 15 16 4.5 16.5 9.866 8.134 17.5 3.5 18 9 19 3 19.5 20.5 2 21 9.8923 10.5826 7.4174 8.1077 10.6077 9.9174 8.0826 7.3923 11.3923 12.0826 5.9174 6.6077 12.1077 11.4174 12.8923 13.5826 6.5826 5.8923 13.6077 12.9174 4.4174 5.1077 10.403 7.597 14.3923 15.0826 15.1077 14.4174 15.8923 16.5826 5.0826 4.3923 16.6077 15.9174 10.403 7.597 17.3923 18.0826 9.866 2.9174 3.6077 18.1077 17.4174 9 18.8923 19.5826 3.5826 2.8923 19.6077 18.9174 20.3923 21.0826 2 1.38 2 21.5369 21.31 20.4631 -0.4641 -0.4641 -1.9641 -1.9641 -1.9641 -1.0981 -1.0981 -2.9641 -1.0981 -1.0981 -0.2321 -0.9641 -0.2321 -0.2321 0.634 -0.2321 -3.4641 -3.4641 0.634 1.5 1.5 0.634 2.366 -4.4641 -4.4641 2.366 0.634 3.232 -4.9641 3.232 1.5 4.0981 4.0981 1.5 4.9641 -2.5747 -2.1761 -2.1761 -2.5747 -0.4875 -0.886 -0.886 -0.4875 -1.7087 -1.3101 -1.3101 -1.7087 0.3785 -0.02 -0.8426 -0.4441 -0.02 0.3785 1.2446 0.846 -0.4441 -0.8426 -3.1541 -3.1541 0.0234 0.4219 2.1106 1.712 0.8894 1.288 0.846 1.2446 2.9766 2.5781 -4.7741 -4.7741 1.7554 2.154 0.1559 0.4219 0.0234 3.8426 3.4441 -5.5841 2.6215 3.02 1.712 2.1106 4.7087 4.3101 3.4875 3.886 2.12 1.5 0.88 4.6541 5.501 5.2741 3 8 8 8 8 8 8 3 8 8 17 18 24 25 5 17 18 24 25 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3000000000000000000000000000000000000000300000000000000000010000001A00000800000E00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyl-octadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyloctadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyloctadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyloctadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyl-octadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-nonyl-2-phenyl-stearic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-26-30-33(32(34)35,31-27-23-22-24-28-31)29-25-20-18-10-8-6-4-2/h22-24,27-28H,3-21,25-26,29-30H2,1-2H3,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGALVYKLXQDIBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 14.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.44368109 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H58O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCC(CCCCCCCCC)(C1=CC=CC=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCC(CCCCCCCCC)(C1=CC=CC=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.44368109 35 1 0 1 0 0 0 0 1 -1