70386230 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 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 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 2 3 4 4 4 5 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 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 31 32 32 33 33 33 34 86 34 35 35 87 88 6 7 36 37 8 38 39 9 40 41 10 42 43 11 44 45 12 46 47 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 22 62 63 64 65 66 21 24 25 67 23 68 69 32 70 28 29 71 72 73 74 75 76 27 30 31 33 34 77 30 78 31 79 80 81 35 82 83 84 85 1 1 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 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 27 26 33 34 77 3 1 22 18 70 32 35 82 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 9.4657 10.3317 1.403 0.5369 10.0632 9.1972 10.9292 8.3312 11.7953 7.4651 12.6613 6.5991 13.5273 5.7331 14.3933 4.8671 15.2594 4.001 16.1254 7.7336 8.5996 3.135 8.5996 7.7336 6.8676 8.5996 8.5996 7.7336 9.4657 7.7336 9.4657 2.269 7.7336 9.4657 1.403 9.6647 10.4617 9.5957 8.7987 11.3278 10.5307 7.9326 8.7297 11.3967 12.1938 7.8637 7.0666 13.0598 12.2628 6.2006 6.9976 13.1288 13.9258 6.1316 5.3346 14.7919 13.9948 4.4685 5.2656 14.8608 15.6579 4.3996 3.6025 16.4354 16.6623 15.8154 7.7336 8.8117 9.2102 3.135 7.1136 7.7336 8.3536 7.1776 6.3306 6.5576 8.5996 7.1967 10.0026 7.1967 10.0026 2.269 8.0436 7.1967 7.4236 10.0026 0 0.5369 7.62 6.12 9.93 11.43 10.93 11.43 11.43 10.93 10.93 11.43 11.43 10.93 10.93 11.43 11.43 10.93 10.93 11.43 11.43 1.62 2.12 10.93 3.12 0.62 2.12 5.12 6.12 3.62 3.62 4.62 4.62 11.43 6.62 6.62 10.93 10.4551 10.4551 11.9049 11.9049 11.9049 11.9049 10.4551 10.4551 10.4551 10.4551 11.9049 11.9049 11.9049 11.9049 10.4551 10.4551 10.4551 10.4551 11.9049 11.9049 11.9049 11.9049 10.4551 10.4551 10.4551 10.4551 11.9049 11.9049 10.8931 11.74 11.9669 2.24 1.5374 2.2277 10.31 0.62 0 0.62 2.6569 2.43 1.5831 6.74 3.31 3.31 4.93 4.93 12.05 7.1569 6.93 6.0831 7.93 11.12 12.05 1 8 8 8 8 3 8 8 22 23 23 26 26 27 28 29 32 28 29 30 31 33 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371F07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000D00819800320880400200880221D218008200002000000888010000C808203280151080600024D00108898788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-isobutylphenyl)propanoic acid;octadec-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylpropyl)phenyl]propanoic acid;2-octadecenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-isobutylphenyl)propionic acid;octadec-2-enamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H35NO.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h16-17H,2-15H2,1H3,(H2,19,20);4-7,9-10H,8H2,1-3H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CGXMJZBRVXWBHE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.40254455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H53NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC=CC(=O)N.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC=CC(=O)N.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.40254455 35 1 0 1 1 0 1 0 2 -1