45482341 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 8 8 8 8 7 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 2 3 4 4 5 5 5 6 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 22 22 22 23 23 23 24 24 24 25 26 26 20 21 25 26 65 21 22 60 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 20 49 50 19 51 52 53 54 55 21 23 56 57 24 58 59 25 61 62 26 63 64 2 2 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 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 9.4651 8.5991 4.269 2.5369 7.7331 15.5273 14.6613 16.3933 13.7953 17.2594 12.9292 18.1254 12.0632 18.9914 11.1972 19.8574 10.3312 20.7235 21.5895 9.4651 8.5991 6.8671 6.001 5.135 4.269 3.403 15.1288 15.9258 15.0598 14.2628 16.7919 15.9948 13.3967 14.1938 16.8608 17.6579 13.3278 12.5307 18.5239 17.7269 11.6647 12.4617 18.5929 19.3899 11.5957 10.7987 20.256 19.4589 9.9326 10.7297 20.3249 21.122 21.8995 22.1264 21.2795 6.4685 7.2656 6.3996 5.6025 7.7331 4.7365 5.5335 3.0044 3.8015 2 1.25 -1.25 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 0.25 -0.25 -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 -0.2869 0.56 0.7869 -0.7249 -0.7249 0.7249 0.7249 0.87 -0.7249 -0.7249 -0.7249 -0.7249 -0.06 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000000000000000000000000000000000000001E00100800000804E18006020002C00200080081101002000000000000000081C800000010120080200440000416008000019C98828000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(5-hydroxy-4-oxo-pentyl)-2-oxo-hexadecanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(5-hydroxy-4-oxopentyl)-2-oxohexadecanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(5-hydroxy-4-oxopentyl)-2-oxohexadecanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(5-hydroxy-4-oxopentyl)-2-oxohexadecanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanylidene-N-(5-oxidanyl-4-oxidanylidene-pentyl)hexadecanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(5-hydroxy-4-keto-pentyl)-2-keto-palmitamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20(25)21(26)22-17-14-15-19(24)18-23/h23H,2-18H2,1H3,(H,22,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JVJFDPHNZMYFII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.28790873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H39NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.28790873 26 0 0 0 0 0 0 0 1 -1