70584023 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 8 7 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 2 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 30 30 30 29 22 29 75 4 5 6 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 14 42 43 12 44 45 13 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 22 23 20 58 59 21 60 61 25 62 63 26 64 65 24 27 66 28 67 68 69 70 71 72 73 28 74 76 30 77 78 79 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 14.9904 13.2583 8.9282 8.0622 8.9282 9.7942 7.1962 8.0622 10.6603 6.3301 8.0622 5.4641 7.1962 11.5263 4.5981 7.1962 12.3923 3.732 6.3301 2.866 6.3301 13.2583 12.3923 14.1244 2 5.4641 13.2583 14.1244 14.1244 14.1244 9.4651 8.4607 7.6636 9.1403 9.5388 10.1928 9.3957 6.7976 7.5947 7.8501 7.4516 10.2617 11.0588 6.7287 5.9316 8.2742 8.6728 5.0656 5.8626 6.9841 6.5856 11.9248 11.1278 4.9966 4.1996 7.4082 7.8067 3.3335 4.1306 6.1181 5.7196 3.2646 2.4675 6.5422 6.9407 11.8554 14.6613 1.69 1.4631 2.31 5.1541 4.9272 5.7741 13.2583 12.7214 14.6613 14.7444 14.1244 13.5044 3 3 1.5 2 0.5 2 1.5 -0 1.5 2 -1 1.5 -1.5 2 2 -2.5 1.5 1.5 -3 2 -4 2 0.5 1.5 1.5 -4.5 -0 0.5 3.5 4.5 1.19 2.475 2.475 -0.0826 0.6077 2.475 2.475 1.025 1.025 0.5826 -0.1077 1.025 1.025 2.475 2.475 -1.5826 -0.8923 1.025 1.025 -0.9174 -1.6077 2.475 2.475 2.475 2.475 -3.0826 -2.3923 1.025 1.025 -2.4174 -3.1077 2.475 2.475 -4.5826 -3.8923 0.19 1.81 2.0369 1.19 0.9631 -3.9631 -4.81 -5.0369 -0.62 3.31 0.19 4.5 5.12 4.5 8 8 8 8 8 8 17 17 22 23 24 27 22 23 24 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371F07A2000000000000000000000000000000000000000300000000000000000010000001E00100000000D0881980032C082C00000880225525000820000210200088800006488082022C09191842008609400C8C8071080C00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-octyldodecyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-octyldodecyl)phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(4-octyldodecyl)phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-octyldodecyl)phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-octyldodecyl)phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(4-octyldodecyl)phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H49NO/c1-4-6-8-10-12-14-19-26(20-15-13-11-9-7-5-2)21-18-23-27-22-16-17-24-28(27)29-25(3)30/h16-17,22,24,26H,4-15,18-21,23H2,1-3H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LCSPQMHKNFLURL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.381415187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H49NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(CCCCCCCC)CCCC1=CC=CC=C1NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(CCCCCCCC)CCCC1=CC=CC=C1NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.381415187 30 0 0 0 0 0 0 0 1 -1