70615677 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 8 8 8 8 8 6 6 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 4 4 5 6 6 6 7 7 8 8 8 8 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 7 9 15 18 14 20 21 20 10 11 14 12 13 9 16 22 23 17 12 24 13 25 26 27 15 28 29 30 31 32 19 33 20 34 35 36 37 38 39 40 41 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 8 17 19 33 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 4.5981 5.4641 3.732 7.1962 5.4641 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 3.732 4.5981 5.4641 2.866 2.866 6.3301 2 6.3301 7.1962 3.9441 4.3426 6.001 3.1951 6.001 3.1951 5.6762 6.0747 2.556 2.3291 3.176 2.866 6.5422 6.9407 1.69 1.4631 2.31 7.8162 7.1962 6.5762 -3.25 2.25 1.25 4.25 4.25 -0.25 -2.25 -4.75 -3.75 -0.75 -0.75 -1.75 -1.75 0.75 1.25 -5.25 -3.25 2.75 -3.75 3.75 5.25 -5.3326 -4.6423 -0.44 -0.44 -2.06 -2.06 0.6674 1.3577 -4.7131 -5.56 -5.7869 -2.63 2.1674 2.8577 -3.2131 -4.06 -4.2869 5.25 5.87 5.25 8 8 8 8 1 8 8 6 6 7 7 9 10 11 10 11 12 13 17 12 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80D263284351E823920A4C0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[2-[4-(1-ethylprop-1-enoxy)phenyl]-2-oxo-ethoxy]acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-oxo-2-(4-pent-2-en-3-yloxyphenyl)ethoxy]acetic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[2-oxo-2-(4-pent-2-en-3-yloxyphenyl)ethoxy]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[2-oxo-2-(4-pent-2-en-3-yloxyphenyl)ethoxy]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[2-oxidanylidene-2-(4-pent-2-en-3-yloxyphenyl)ethoxy]ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(1-ethylprop-1-enoxy)phenyl]-2-keto-ethoxy]acetic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O5/c1-4-13(5-2)21-14-8-6-12(7-9-14)15(17)10-20-11-16(18)19-3/h4,6-9H,5,10-11H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTEGBKKUKIKFSH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC)OC1=CC=C(C=C1)C(=O)COCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC)OC1=CC=C(C=C1)C(=O)COCC(=O)OC 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 2021.05.07 292.13107373 21 0 0 0 1 0 1 0 1 -1