30916 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 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 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 26 26 26 27 27 27 28 28 28 24 25 25 4 5 29 30 6 31 32 7 33 34 8 35 36 9 37 38 10 39 40 11 41 42 12 43 44 13 45 46 14 47 48 15 49 50 16 51 52 17 53 54 18 55 56 25 57 58 27 59 60 20 21 61 62 22 63 64 23 65 66 24 67 68 26 69 70 71 72 28 73 74 75 76 77 78 79 80 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 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 8.9282 9.7942 16.7224 17.5885 15.8564 18.4545 14.9904 19.3205 14.1244 20.1865 13.2583 21.0526 12.3923 21.9186 11.5263 22.7846 10.6603 23.6506 5.4641 6.3301 4.5981 7.1962 3.732 8.0622 9.7942 2.866 24.5167 2 16.3239 17.121 17.987 17.1899 16.2549 15.4579 18.056 18.853 14.5919 15.3889 19.719 18.922 14.5229 13.7258 19.788 20.5851 12.8598 13.6569 21.4511 20.654 12.7908 11.9938 21.5201 22.3171 11.1278 11.9248 23.1831 22.3861 11.0588 10.2617 23.2521 24.0492 5.8626 5.0656 5.9316 6.7287 4.1996 4.9966 7.5947 6.7976 4.1306 3.3335 7.6636 8.4607 2.4675 3.2646 24.8267 25.0536 24.2067 2.31 1.4631 1.69 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 0.25 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.25 0.75 0.75 -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 -0.2249 -0.2249 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 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 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 24 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 octyl octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid octyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octyl octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octyl octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octyl octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid octyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIGMITQLXAGZTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.396730897 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H52O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC 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 2021.10.14 396.396730897 28 0 0 0 0 0 0 0 1 -1