69193819 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 7 9 11 16 10 19 13 18 39 8 12 13 8 10 20 11 21 22 14 23 24 14 25 15 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 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 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 4.5981 6.3301 2.866 7.1962 7.1962 5.4641 4.5981 5.4641 5.4641 3.732 5.4641 4.5981 6.3301 3.732 6.3301 6.3301 7.1962 7.1962 2 6.001 5.6762 6.0747 5.252 4.8535 4.5981 3.1951 5.7196 6.1181 6.1181 5.7196 6.8862 7.7331 7.5062 7.4082 7.8067 1.69 1.4631 2.31 7.7331 -0.155 1.845 -1.155 -2.655 4.345 -2.655 -1.155 -1.655 0.345 -1.655 1.345 -3.155 -3.155 -2.655 -4.155 2.845 -4.655 3.345 -1.655 -1.345 -0.2376 0.4527 1.9276 1.2373 -3.775 -2.965 -4.0473 -4.7376 3.4276 2.7373 -5.1919 -4.965 -4.1181 2.7624 3.4527 -1.1181 -1.965 -2.1919 4.655 8 8 8 8 8 8 6 6 7 7 10 12 8 12 8 10 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200000208002420000888010688C80D363284351A823922A4C0110BA9878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxy-phenyl]propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethyloxy)ethoxy]-4-methoxy-phenyl]propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxy-phenyl]propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O5/c1-3-12(16)11-4-5-13(17-2)14(10-11)19-9-8-18-7-6-15/h4-5,10,15H,3,6-9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BGRLYHJCDMRBIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=CC(=C(C=C1)OC)OCCOCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=CC(=C(C=C1)OC)OCCOCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.13107373 19 0 0 0 0 0 0 0 1 -1