12588 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 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 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 21 21 21 21 22 22 23 23 23 24 24 24 20 22 20 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 16 45 46 15 47 48 17 49 50 18 51 52 19 53 54 20 55 56 57 58 59 22 23 24 60 61 62 63 64 65 66 67 68 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 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 17.5885 16.7224 9.7942 8.9282 10.6603 8.0622 11.5263 7.1962 12.3923 6.3301 13.2583 5.4641 14.1244 4.5981 3.732 14.9904 2.866 15.8564 2 16.7224 19.3205 18.4545 20.1865 19.3205 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 14.5229 13.7258 4.1996 4.9966 4.1306 3.3335 14.5919 15.3889 2.4675 3.2646 16.2549 15.4579 2.31 1.4631 1.69 19.8574 18.056 18.853 19.8765 20.7235 20.4965 19.9405 19.3205 18.7005 0.25 -1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 1.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7869 0.56 -0.2869 0.56 -0.7249 -0.7249 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isobutyl octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid 2-methylpropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid isobutyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ORFWYUFLWUWSFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.334130642 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H44O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(C)C 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 2021.10.14 340.334130642 24 0 0 0 0 0 0 0 1 -1