71020546 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 8 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 2 2 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 20 20 21 21 21 22 22 22 8 9 11 18 16 17 18 23 39 23 12 13 11 24 25 14 15 16 26 27 14 28 15 29 30 31 17 21 19 20 32 22 23 33 34 35 36 37 38 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 19 18 32 20 23 22 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 5.4641 3.732 4.5981 7.1962 4.5981 3.732 4.5981 5.4641 4.5981 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 5.4641 6.3301 3.732 2.866 2.866 6.3301 2 3.732 4.386 3.9875 4.8101 5.2087 6.8671 4.0611 6.8671 4.0611 2.3291 6.9501 6.3301 5.7101 1.69 1.4631 2.31 4.269 0.405 -1.595 4.905 4.405 -3.095 -5.595 -4.095 1.405 -0.095 3.405 -1.095 1.905 1.905 2.905 2.905 4.405 4.905 -2.595 -3.095 -4.095 5.905 -4.595 -4.595 0.4876 -0.2027 -1.6776 -0.9873 1.595 1.595 3.215 3.215 -2.785 5.905 6.525 5.905 -4.0581 -4.905 -5.1319 -5.905 8 8 8 8 8 8 8 8 10 10 12 13 12 13 14 15 14 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80D263284351A827920A4C0110AB98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy]ethoxy]but-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[2-[4-(1,2-dioxopropyl)phenoxy]ethoxy]-2-methyl-4-oxo-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy]ethoxy]but-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-methyl-4-oxo-4-[2-[4-(2-oxopropanoyl)phenoxy]ethoxy]but-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-methyl-4-oxidanylidene-4-[2-[4-(2-oxidanylidenepropanoyl)phenoxy]ethoxy]but-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-keto-2-methyl-4-[2-(4-pyruvoylphenoxy)ethoxy]but-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O7/c1-10(16(20)21)9-14(18)23-8-7-22-13-5-3-12(4-6-13)15(19)11(2)17/h3-6,9H,7-8H2,1-2H3,(H,20,21)/b10-9- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYFNZSGXKBZQCG-KTKRTIGZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.08960285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCCOC1=CC=C(C=C1)C(=O)C(=O)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C/C(=O)OCCOC1=CC=C(C=C1)C(=O)C(=O)C)/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.08960285 23 0 0 0 1 1 0 0 1 -1