88709 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 81 82 83 84 85 86 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 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 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 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 29 29 29 30 30 30 24 28 28 4 5 31 32 6 33 34 7 35 36 8 37 38 9 39 40 11 41 42 10 43 44 12 45 46 13 47 48 20 49 50 21 51 52 15 16 53 54 17 55 56 18 57 58 19 59 60 22 61 62 23 63 64 24 65 66 25 67 68 26 69 70 27 71 72 73 74 29 75 76 28 77 78 30 79 80 81 82 83 84 85 86 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 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 81 82 83 84 85 86 12.3923 11.5263 19.3205 20.1865 18.4545 21.0526 17.5885 21.9186 16.7224 15.8564 22.7846 14.9904 23.6506 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 14.1244 24.5167 9.7942 3.732 13.2583 25.3827 10.6603 2.866 11.5263 26.2487 2 19.719 18.922 19.788 20.5851 18.056 18.853 21.4511 20.654 17.987 17.1899 21.5201 22.3171 16.3239 17.121 16.2549 15.4579 23.1831 22.3861 14.5919 15.3889 23.2521 24.0492 7.5947 6.7976 5.9316 6.7287 7.6636 8.4607 5.8626 5.0656 9.3267 8.5297 4.1996 4.9966 14.5229 13.7258 24.9152 24.1181 9.3957 10.1928 4.1306 3.3335 12.8598 13.6569 24.9842 25.7812 11.0588 10.2617 2.4675 3.2646 26.5587 26.7856 25.9387 2.31 1.4631 1.69 0.75 -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 0.25 0.75 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.25 0.75 0.25 0.25 0.75 0.75 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 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -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 -0.2249 -0.2249 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecyl dodecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 dodecanoic acid hexadecyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecyl dodecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecyl dodecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecyl dodecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 lauric acid cetyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VWOKINHIVGKNRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 13 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.42803102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H56O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.42803102 30 0 0 0 0 0 0 0 1 -1