20140 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 26 27 4 5 7 11 6 8 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 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 3 4 5 7 11 3 1 4 3 6 8 12 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 3.403 2.5369 5.135 4.269 6.001 4.269 5.135 3.403 6.8671 3.403 5.672 4.269 5.6025 6.3996 4.481 4.8796 5.755 5.135 4.515 7.1771 7.404 6.5571 3.093 2.866 3.713 2 2.5369 1.5 -0 0.5 0 0 -1 1.5 0.5 0.5 -1.5 0.81 0.62 -0.4749 -0.4749 -1.5826 -0.8923 1.5 2.12 1.5 -0.0369 0.81 1.0369 -0.9631 -1.81 -2.0369 0.31 -0.62 3 3 3 4 7 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0722000000000000000000000000000000000000000000000000000000000000000001E00100000000D008180000200004000000800011010000000000000000000010000000000120080000000000010000000011800000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-3-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRCJOCOSPZMDJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.131014166 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H17NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(CC)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(CC)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 143.131014166 10 2 0 2 0 0 0 0 1 -1