99884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 9 10 18 10 6 7 8 9 11 12 13 14 15 10 16 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 10 16 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7.7331 6.8671 2.5369 3.403 5.135 6.001 5.135 4.269 6.8671 3.403 6.3996 5.6025 4.515 5.135 5.755 4.269 8.27 2 0.75 -0.75 0.75 -0.75 0.25 0.75 -0.75 0.75 0.25 0.25 1.225 1.225 -0.75 -1.37 -0.75 1.37 0.44 0.44 1 5 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 180 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000C00808000020800000200880220D208000000002000000008010000480004100001000050000440000811020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpent-2-enedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-pentenedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpent-2-enedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpent-2-enedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpent-2-enedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpent-2-enedioic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WKRBKYFIJPGYQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 144.04225873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 144.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)O)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 144.04225873 10 0 0 0 1 0 1 0 1 -1