35847 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 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 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 3 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 13 14 14 14 15 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 30 30 30 32 32 32 33 33 33 29 31 31 4 5 34 35 6 36 37 7 38 39 8 40 41 9 42 43 10 44 45 11 46 47 12 48 49 17 50 51 20 52 53 14 15 54 55 16 56 57 18 58 59 19 60 61 23 62 63 21 64 65 22 66 67 24 68 69 25 70 71 26 72 73 27 74 75 28 76 77 29 78 79 30 80 81 31 82 83 32 84 85 86 87 33 88 89 90 91 92 93 94 95 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 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 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 17.5885 16.7224 9.7942 8.9282 10.6603 8.0622 11.5263 7.1962 12.3923 6.3301 13.2583 5.4641 22.7846 23.6506 21.9186 24.5167 14.1244 21.0526 25.3827 4.5981 20.1865 26.2487 14.9904 3.732 19.3205 27.1147 15.8564 2.866 18.4545 27.9808 16.7224 2 28.8468 9.3957 10.1928 9.3267 8.5297 11.0588 10.2617 7.6636 8.4607 11.1278 11.9248 7.5947 6.7976 12.7908 11.9938 5.9316 6.7287 12.8598 13.6569 5.8626 5.0656 23.1831 22.3861 23.2521 24.0492 21.5201 22.3171 24.9152 24.1181 14.5229 13.7258 21.4511 20.654 24.9842 25.7812 4.1996 4.9966 19.788 20.5851 26.6472 25.8502 14.5919 15.3889 4.1306 3.3335 19.719 18.922 26.7162 27.5133 16.2549 15.4579 2.4675 3.2646 18.056 18.853 28.3793 27.5822 2.31 1.4631 1.69 28.5368 29.3837 29.1568 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.75 0.25 0.25 0.25 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.25 0.75 0.25 0.75 0.25 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.2869 1.06 0.2131 -0.2869 -0.06 0.7869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecyl octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid tridecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecyl octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecyl octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecyl octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid tridecyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H62O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h3-30H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKAVWWCJCPVMNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.47498122 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H62O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.47498122 33 0 0 0 0 0 0 0 1 -1