71159004 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 8 8 8 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 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 20 20 20 22 22 22 23 23 23 24 24 24 11 12 9 36 21 22 19 24 13 19 21 9 10 13 11 19 25 26 27 28 15 16 20 17 18 21 17 29 18 30 31 32 33 34 35 23 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 10 13 9 11 2 2 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 7.1962 7.1962 8.0622 2.866 6.3301 3.732 6.3301 5.4641 6.3301 4.5981 6.3301 7.1962 5.4641 7.1962 6.3301 8.0622 6.3301 8.0622 3.732 4.5981 7.1962 8.0622 8.9282 2 4.9966 4.1996 6.1181 5.7196 5.7932 8.5991 5.7932 8.5991 4.2881 4.0611 4.9081 7.1962 7.8501 7.4516 9.2382 9.4651 8.6182 1.69 1.4631 2.31 -1.25 -3.25 3.25 -2.75 -4.75 -4.25 3.25 -3.25 -2.75 -2.75 -1.75 -0.25 -4.25 1.75 0.25 0.25 1.25 1.25 -3.25 -4.75 2.75 4.25 4.75 -3.25 -2.275 -2.275 -1.1674 -1.8577 -0.06 -0.06 1.56 1.56 -4.2131 -5.06 -5.2869 -3.87 4.8326 4.1423 4.2131 5.06 5.2869 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 12 12 14 14 15 16 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80D263284351A823920A4C0110BA9878BEC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxo-pent-2-enoxy]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[(<I>Z</I>)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[(Z)-3-ethanoyl-5-methoxy-2-oxidanyl-5-oxidanylidene-pent-2-enoxy]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(Z)-3-acetyl-2-hydroxy-5-keto-5-methoxy-pent-2-enoxy]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20O7/c1-4-23-17(21)12-5-7-13(8-6-12)24-10-15(19)14(11(2)18)9-16(20)22-3/h5-8,19H,4,9-10H2,1-3H3/b15-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WFMFAEKOLLIYCW-PFONDFGASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12090297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)OCC(=C(CC(=O)OC)C(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)OC/C(=C(\CC(=O)OC)/C(=O)C)/O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12090297 24 0 0 0 1 1 0 0 1 -1