31288 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 6 8 9 11 12 13 13 6 7 15 16 17 18 10 19 20 9 21 22 23 24 25 26 27 12 28 29 30 31 14 32 33 34 1 1 1 1 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 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 8.9282 6.3301 3.732 2.866 10.6603 9.7942 11.5263 8.0622 7.1962 12.3923 5.4641 4.5981 2.866 2 11.0588 10.2617 9.3957 10.1928 11.1278 11.9248 7.6636 8.4607 7.5947 6.7976 12.7023 12.9292 12.0823 5.8626 5.0656 4.1996 4.9966 2.31 1.4631 1.69 0.75 0.25 0.75 -0.75 0.75 0.25 0.25 0.25 0.75 0.75 0.75 0.25 0.25 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 0.2131 1.06 1.2869 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020208000004000800009008000000000000000000000000000100000000000200000400000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-butoxyethoxy)ethyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 2-(2-butoxyethoxy)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-butoxyethoxy)ethyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-butoxyethoxy)ethyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-butoxyethoxy)ethyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 2-(2-butoxyethoxy)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXQBJTKSVGFQOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.13615911 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H20O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCCOCCOC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCCOCCOC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.13615911 14 0 0 0 0 0 0 0 1 -1