10474217 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 14 22 22 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 17 45 46 18 47 48 15 19 49 16 50 51 20 52 53 21 54 55 22 56 57 24 58 59 23 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 1 15 19 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 8.0622 14.1244 14.9904 13.2583 15.8564 12.3923 16.7224 11.5263 17.5885 10.6603 18.4545 9.7942 6.3301 5.4641 4.5981 19.3205 8.9282 6.3301 3.732 20.1865 8.0622 2.866 5.4641 21.0526 2 14.5229 13.7258 14.5919 15.3889 12.8598 13.6569 16.2549 15.4579 12.7908 11.9938 16.3239 17.121 11.1278 11.9248 17.987 17.1899 11.0588 10.2617 18.056 18.853 9.3957 10.1928 6.8671 5.8626 5.0656 4.1996 4.9966 19.719 18.922 9.3267 8.5297 6.5422 6.9407 4.1306 3.3335 19.788 20.5851 2.4675 3.2646 5.1541 4.9272 5.7741 21.3626 21.5895 20.7426 2.31 1.4631 1.69 1 -0.5 1 0.5 0.5 1 1 0.5 0.5 1 1 0.5 0.5 0.5 1 0.5 1 1 -0.5 1 0.5 0.5 0.5 -1 1 1 1.475 1.475 0.0251 0.0251 0.0251 0.0251 1.475 1.475 1.475 1.475 0.0251 0.0251 0.0251 0.0251 1.475 1.475 1.475 1.475 0.0251 0.0251 0.0251 0.0251 0.19 1.475 1.475 0.0251 0.0251 1.475 1.475 1.475 1.475 -1.0826 -0.3923 1.475 1.475 0.0251 0.0251 0.0251 0.0251 -0.4631 -1.31 -1.5369 0.4631 1.31 1.5369 1.5369 1.31 0.4631 3 14 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethylhexyl hexadecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecanoic acid octan-3-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl hexadecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl hexadecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl hexadecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 palmitic acid 1-ethylhexyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-22-24(25)26-23(6-3)21-19-8-5-2/h23H,4-22H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GJQLBGWSDGMZKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.365430770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H48O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC 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 2021.05.07 368.365430770 26 1 0 1 0 0 0 0 1 -1