57508718 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 6 6 6 6 1 1 1 1 1 13 1 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 10 8 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 0.5369 4.8671 1.403 4.001 2.269 3.135 1.403 4.001 2.269 3.135 0 5.404 2.452 1.5 1 0 2.5 1.5 1 1 1.5 2.12 0.38 1.19 1.31 4.5 1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 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 3 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 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 fumaric acid;hydron IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;hydron IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;hydron IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;hydron IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;hydron IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 fumaric acid;hydron InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p+1/b2-1+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VZCYOOQTPOCHFL-OWOJBTEDSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.01878364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H5O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.08 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].C(=C/C(=O)O)\C(=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 2021.05.07 117.01878364 8 0 0 0 1 1 0 0 2 -1