70253497 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 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 9 11 13 20 18 21 11 6 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 34 15 13 14 16 17 15 35 36 19 37 18 38 19 39 40 41 42 43 44 45 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 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 12 35 15 11 36 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 2.866 4.5981 4.5981 7.1962 8.0622 7.1962 8.0622 6.3301 8.9282 5.4641 4.5981 3.732 4.5981 5.4641 5.4641 3.732 4.5981 5.4641 2 5.4641 6.9841 6.5856 8.2742 8.6728 7.4082 7.8067 7.8501 7.4516 6.1181 5.7196 9.2382 9.4651 8.6182 4.0611 6.001 6.001 3.1951 6.001 1.69 1.4631 2.31 5.1541 6.001 5.7741 1 -2 -5 1 3.5 4 2.5 5 2 5.5 0.5 -2 -2.5 -1 -0.5 -2.5 -3.5 -4 -3.5 -2.5 -5.5 4.0826 3.3923 3.4174 4.1077 1.9174 2.6077 5.5826 4.8923 2.5826 1.8923 4.9631 5.81 6.0369 -0.69 -0.81 -2.19 -3.81 -3.81 -1.9631 -2.81 -3.0369 -6.0369 -5.81 -4.9631 8 8 8 1 8 8 8 12 12 13 14 16 17 18 13 16 17 15 19 18 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A82302025C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 hexyl 3-(2,4-dimethoxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)-2-propenoic acid hexyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 hexyl 3-(2,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 hexyl 3-(2,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 hexyl 3-(2,4-dimethoxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)acrylic acid hexyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24O4/c1-4-5-6-7-12-21-17(18)11-9-14-8-10-15(19-2)13-16(14)20-3/h8-11,13H,4-7,12H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYNNVKIJZIZYJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.16745924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H24O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC(=O)C=CC1=C(C=C(C=C1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC(=O)C=CC1=C(C=C(C=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.16745924 21 0 0 0 1 0 1 0 1 -1