42956 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 21 21 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 15 45 46 17 47 48 16 19 21 49 20 50 51 18 52 53 22 54 55 23 56 57 24 58 59 60 61 25 62 63 26 64 65 66 67 68 69 70 71 72 73 74 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 14 16 19 21 49 3 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 7.1962 6.3301 14.1244 13.2583 14.9904 12.3923 15.8564 11.5263 16.7224 10.6603 17.5885 9.7942 18.4545 5.4641 8.9282 4.5981 19.3205 3.732 5.4641 8.0622 6.3301 20.1865 2.866 4.5981 21.0526 2 13.7258 14.5229 13.6569 12.8598 15.3889 14.5919 11.9938 12.7908 15.4579 16.2549 11.9248 11.1278 17.121 16.3239 10.2617 11.0588 17.1899 17.987 10.1928 9.3957 18.853 18.056 5.4641 8.5297 9.3267 4.9966 4.1996 18.922 19.719 3.3335 4.1306 5.6762 6.0747 8.4607 7.6636 20.5851 19.788 3.2646 2.4675 4.2881 4.0611 4.9081 20.7426 21.5895 21.3626 1.69 1.4631 2.31 0 1.5 -0 0.5 0.5 -0 -0 0.5 0.5 -0 -0 0.5 0.5 0 -0 0.5 -0 -0 -1 0.5 0.5 0.5 0.5 -1.5 -0 -0 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 0.62 -0.4749 -0.4749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 -1.5826 -0.8923 0.9749 0.9749 0.9749 0.9749 0.9749 0.9749 -0.9631 -1.81 -2.0369 -0.5369 -0.31 0.5369 0.5369 -0.31 -0.5369 3 14 19 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl 2-ethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid hexadecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl 2-ethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl 2-ethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl 2-ethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexanoic acid cetyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(6-3)21-8-5-2/h23H,4-22H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XJNUECKWDBNFJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.365430770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H48O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC 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 2021.10.14 368.365430770 26 1 0 1 0 0 0 0 1 -1