24838540 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 8 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 5 7 6 11 12 13 15 17 6 9 18 19 20 8 21 22 15 23 24 25 26 27 12 14 28 29 13 30 31 32 33 34 35 16 36 37 38 39 40 41 42 43 44 45 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 1 6 9 18 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 6.3301 8.9282 11.5263 2.866 7.1962 8.0622 5.4641 4.5981 7.1962 13.2583 9.7942 12.3923 10.6603 14.1244 3.732 14.9904 2 6.6592 8.4607 7.6636 5.0656 5.8626 4.9966 4.1996 6.5762 7.1962 7.8162 13.6569 12.8598 10.1928 9.3957 11.9938 12.7908 10.2617 11.0588 13.7258 14.5229 3.3335 4.1306 15.3004 15.5273 14.6804 1.69 1.4631 2.31 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.75 -0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.25 -0.06 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.75 -1.37 -0.75 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 0.2131 1.06 1.2869 0.7869 -0.06 -0.2869 3 5 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000000000814A080020200000004000000000000000000000000000000000000000100000000000200000500000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3-methoxypropoxy)propoxy]ethoxy]butane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H28O4/c1-4-5-8-15-10-11-16-12-13(2)17-9-6-7-14-3/h13H,4-12H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PXWCUJRVSZCPHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.19875937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H28O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOCCOCC(C)OCCCOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOCCOCC(C)OCCCOC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.19875937 17 1 0 1 0 0 0 0 1 -1