70119808 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 8 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 3 4 4 5 6 7 7 7 8 9 10 10 11 11 12 12 14 14 15 15 15 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 8 17 9 19 13 20 16 18 16 19 8 9 10 11 12 14 23 13 24 13 25 15 16 26 27 28 31 32 33 21 29 30 22 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 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 10 7 23 14 15 16 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 40 41 42 7.1962 3.732 5.4641 7.1962 5.4641 2.866 5.4641 6.3301 4.5981 5.4641 6.3301 4.5981 5.4641 6.3301 7.1962 6.3301 8.0622 7.1962 2.866 4.5981 8.0622 2 4.9272 6.8671 4.0611 6.8862 7.7331 7.5062 6.9841 6.5856 7.7522 8.5991 8.3722 4.2881 4.0611 4.9081 8.3722 8.5991 7.7522 2.31 1.4631 1.69 -0.5 -0.5 -3.5 2.5 2.5 -2 -0.5 -1 -1 0.5 -2 -2 -2.5 1 0.5 2 -1 3.5 -1 -4 4 -0.5 0.81 -2.31 -2.31 -0.0369 0.19 1.0369 4.0826 3.3923 -1.5369 -1.31 -0.4631 -3.4631 -4.31 -4.5369 3.4631 4.31 4.5369 0.0369 -0.19 -1.0369 8 8 8 8 8 8 7 7 8 9 11 12 8 9 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000088010608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-(2-acetoxy-4,6-dimethoxy-phenyl)-2-methyl-prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-acetyloxy-4,6-dimethoxyphenyl)-2-methyl-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (<I>E</I>)-3-(2-acetyloxy-4,6-dimethoxyphenyl)-2-methylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-(2-acetyloxy-4,6-dimethoxyphenyl)-2-methylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-(2-acetyloxy-4,6-dimethoxy-phenyl)-2-methyl-prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-acetoxy-4,6-dimethoxy-phenyl)-2-methyl-acrylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O6/c1-6-21-16(18)10(2)7-13-14(20-5)8-12(19-4)9-15(13)22-11(3)17/h7-9H,6H2,1-5H3/b10-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLWXLWPTVAJFTJ-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(=CC1=C(C=C(C=C1OC(=O)C)OC)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C(=C/C1=C(C=C(C=C1OC(=O)C)OC)OC)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.12598835 22 0 0 0 1 1 0 0 1 -1