10889 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 87 88 89 90 91 92 93 94 95 96 97 98 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 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 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 33 33 33 34 34 34 29 32 32 4 5 35 36 6 37 38 8 39 40 12 43 44 9 10 41 42 13 45 46 11 47 48 14 49 50 15 51 52 17 53 54 18 55 56 16 57 58 19 59 60 20 61 62 21 63 64 22 65 66 23 67 68 24 69 70 25 71 72 26 73 74 27 75 76 28 77 78 29 79 80 30 81 82 31 83 84 32 85 86 87 88 33 89 90 34 91 92 93 94 95 96 97 98 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 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 87 88 89 90 91 92 93 94 95 96 97 98 15.8564 14.9904 22.7846 21.9186 23.6506 21.0526 8.9282 24.5167 8.0622 9.7942 7.1962 20.1865 25.3827 10.6603 6.3301 11.5263 19.3205 26.2487 5.4641 12.3923 18.4545 27.1147 4.5981 13.2583 17.5885 27.9808 3.732 14.1244 16.7224 28.8468 2.866 14.9904 29.7128 2 23.1831 22.3861 21.5201 22.3171 23.2521 24.0492 9.3267 8.5297 21.4511 20.654 24.9152 24.1181 7.6636 8.4607 9.3957 10.1928 7.5947 6.7976 19.788 20.5851 24.9842 25.7812 11.0588 10.2617 5.9316 6.7287 11.1278 11.9248 19.719 18.922 26.6472 25.8502 5.8626 5.0656 12.7908 11.9938 18.056 18.853 26.7162 27.5133 4.1996 4.9966 12.8598 13.6569 17.987 17.1899 28.3793 27.5822 4.1306 3.3335 14.5229 13.7258 16.3239 17.121 28.4483 29.2453 2.4675 3.2646 30.0228 30.2497 29.4028 2.31 1.4631 1.69 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.75 0.25 0.25 0.75 0.25 0.25 0.75 0.25 0.25 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 0.75 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 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 -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 -0.2249 -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 -0.2249 -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 3.384 Cactvs xemistry.com 2011.09.13 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hexadecyl hexadecanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 hexadecanoic acid hexadecyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexadecyl hexadecanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexadecyl hexadecanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 palmitic acid cetyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PXDJXZJSCPSGGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 15.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 480.490631 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C32H64O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 480.84936 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 480.490631 34 0 0 0 0 0 0 0 1 1