51154 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 8 8 8 8 9 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 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 20 22 21 23 24 26 25 27 20 21 28 29 10 12 30 31 11 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 19 44 45 20 46 47 21 48 49 50 51 52 53 54 55 24 56 57 25 58 59 60 61 62 63 28 64 65 29 66 67 68 69 70 71 1 1 1 1 1 1 1 1 2 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 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 18.4545 8.0622 15.8564 10.6603 19.3205 7.1962 13.2583 21.9186 4.5981 22.7846 3.732 21.0526 5.4641 23.6506 2.866 20.1865 6.3301 24.5167 2 19.3205 7.1962 17.5885 8.9282 16.7224 9.7942 14.9904 11.5263 14.1244 12.3923 22.3171 21.5201 4.9966 4.1996 22.3861 23.1831 3.3335 4.1306 20.654 21.4511 5.0656 5.8626 24.0492 23.2521 3.2646 2.4675 20.5851 19.788 6.7287 5.9316 24.2067 25.0536 24.8267 1.69 1.4631 2.31 17.1899 17.987 8.5297 9.3267 17.121 16.3239 10.1928 9.3957 15.3889 14.5919 11.9248 11.1278 13.7258 14.5229 11.9938 12.7908 0.75 0.75 0.25 0.25 -0.75 -0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2869 -0.06 0.7869 0.7869 -0.06 -0.2869 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000001001200000002000004000002000188C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptanoic acid 2-[2-[2-[2-(1-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 enanthic acid 2-[2-[2-(2-enanthyloxyethoxy)ethoxy]ethoxy]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H42O7/c1-3-5-7-9-11-21(23)28-19-17-26-15-13-25-14-16-27-18-20-29-22(24)12-10-8-6-4-2/h3-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSKNCQWPZQCABD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.29305367 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H42O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.29305367 29 0 0 0 0 0 0 0 1 -1