105242 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 19 25 25 4 5 28 29 6 30 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 14 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 60 61 66 67 68 22 23 64 65 24 62 63 25 69 70 26 71 72 27 73 74 75 76 77 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 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 8.0622 7.1962 15.8564 16.7224 14.9904 17.5885 14.1244 18.4545 13.2583 19.3205 12.3923 20.1865 11.5263 21.0526 10.6603 21.9186 9.7942 22.7846 8.9282 23.6506 5.4641 4.5981 6.3301 3.732 7.1962 2.866 2 15.4579 16.2549 17.121 16.3239 15.3889 14.5919 17.1899 17.987 13.7258 14.5229 18.853 18.056 13.6569 12.8598 18.922 19.719 11.9938 12.7908 20.5851 19.788 11.9248 11.1278 20.654 21.4511 10.2617 11.0588 22.3171 21.5201 10.1928 9.3957 22.3861 23.1831 8.5297 9.3267 4.9966 4.1996 5.0656 5.8626 23.9606 24.1876 23.3406 6.7287 5.9316 3.3335 4.1306 3.2646 2.4675 1.69 1.4631 2.31 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 0.25 0.75 0.25 0.75 0.75 0.25 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 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 0.2131 1.06 1.2869 1.225 1.225 -0.2249 -0.2249 1.225 1.225 0.7869 -0.06 -0.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 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 23 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 octadecyl heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptanoic acid octadecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecyl heptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecyl heptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecyl heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 enanthic acid stearyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ABTZKZVAJTXGNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.381080833 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H50O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC 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 2021.10.14 382.381080833 27 0 0 0 0 0 0 0 1 -1