44552616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 9 13 2 -1 1 2 3 4 4 4 4 5 5 6 6 6 7 8 8 7 9 9 5 7 10 11 6 8 12 13 14 9 15 16 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.5981 6.3301 5.4641 3.732 2.866 2 4.5981 2.866 5.4641 4.1306 3.3335 2.31 1.4631 1.69 2.3291 3.403 -1.25 -0.25 1.25 0.25 -0.25 0.25 -0.25 -1.25 0.25 0.7249 0.7249 0.7869 0.56 -0.2869 -1.56 -1.56 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000000000C04808000020800000000880280D208020000002000000000014000080000120001000000000480000000008800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-oxo-(113C)pent-4-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-oxo-4-pentenoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-oxo(1<SUP>13</SUP>C)pent-4-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-oxo(113C)pent-4-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-oxidanylidene-(113C)pent-4-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-keto-4-methyl-(113C)pent-4-enoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H8O3/c1-4(2)3-5(7)6(8)9/h1,3H2,2H3,(H,8,9)/p-1/i6+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SAMCJYXDHVQPTB-PTQBSOBMSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 128.042873916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H7O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 128.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)CC(=O)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)CC(=O)[13C](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 128.042873916 9 0 0 0 0 0 0 1 1 -1