19360639 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 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 19 19 20 20 20 21 21 7 34 13 16 8 17 18 18 7 8 22 23 10 24 9 11 12 25 26 27 14 28 15 29 14 15 30 31 17 32 33 35 36 19 20 21 37 38 39 40 41 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 1 6 10 24 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 7.1962 5.4641 4.5981 3.732 4.5981 6.3301 6.3301 5.4641 5.4641 5.4641 6.3301 4.5981 5.4641 6.3301 4.5981 4.5981 4.5981 3.732 2.866 2.866 2 6.5422 6.9407 6.8671 5.7741 4.9272 5.1541 6.8671 4.0611 6.8671 4.0611 4.386 3.9875 7.1962 4.8101 5.2087 2.246 2.866 3.486 2 1.4631 4.94 -1.06 3.44 -3.06 -4.56 3.44 4.44 2.94 1.94 4.94 1.44 1.44 -0.06 0.44 0.44 -1.56 -2.56 -4.06 -4.56 -5.56 -4.06 2.8574 3.5477 4.13 5.4769 5.25 4.4031 1.75 1.75 0.13 0.13 -0.9774 -1.6677 5.56 -3.1426 -2.4523 -5.56 -6.18 -5.56 -3.44 -4.37 3 8 8 8 8 8 8 7 9 9 11 12 13 13 1 11 12 14 15 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208000208002420000888010608C80D363684351A827920A4E0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-propenoic acid 2-[4-(3-hydroxy-1-oxobutyl)phenoxy]ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl 2-methylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-oxidanylbutanoyl)phenoxy]ethyl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylacrylic acid 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O5/c1-11(2)16(19)21-9-8-20-14-6-4-13(5-7-14)15(18)10-12(3)17/h4-7,12,17H,1,8-10H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MEYNFNNXPGIEHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 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 CC(CC(=O)C1=CC=C(C=C1)OCCOC(=O)C(=C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC(=O)C1=CC=C(C=C1)OCCOC(=O)C(=C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13107373 21 1 0 1 0 0 0 0 1 -1