70490059 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 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 2 2 3 3 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 7 9 13 16 15 17 12 16 8 10 12 8 11 19 13 20 21 14 22 14 23 15 24 25 26 27 28 18 29 30 31 32 33 34 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 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 4.5981 3.732 7.1962 5.4641 2 6.3301 5.4641 5.4641 4.5981 7.1962 6.3301 6.3301 3.732 7.1962 7.1962 2.866 8.0622 2.866 4.9272 4.8101 5.2087 7.7331 6.3301 3.52 3.1215 7.7331 7.4082 7.8067 8.3722 8.5991 7.7522 2.246 2.866 3.486 -0.5 -3 4 3 -3 1.5 -0 1 -1.5 1 -0.5 2.5 -2 -0 3 -3.5 4.5 -4.5 1.31 -2.0826 -1.3923 1.31 -1.12 -1.4174 -2.1077 -0.31 2.4174 3.1077 3.9631 4.81 5.0369 -4.5 -5.12 -4.5 8 8 8 8 8 8 6 6 7 7 10 11 8 10 8 11 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80D263284351E823920A4C0110AA9878AE8BC8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid 2-[3-(2-methoxy-1-oxoethyl)phenoxy]ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(2-methoxyacetyl)phenoxy]ethyl acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(2-methoxyethanoyl)phenoxy]ethyl ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid 2-[3-(2-methoxyacetyl)phenoxy]ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-10(14)17-6-7-18-12-5-3-4-11(8-12)13(15)9-16-2/h3-5,8H,6-7,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VZVJQINMQQDGCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OCCOC1=CC=CC(=C1)C(=O)COC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OCCOC1=CC=CC(=C1)C(=O)COC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 18 0 0 0 0 0 0 0 1 -1