57486584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 9 9 9 9 10 10 10 10 7 13 8 14 7 8 6 7 11 8 12 15 16 17 18 19 20 21 22 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 5 7 11 6 12 8 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 0.5369 4.8671 1.403 4.001 2.269 3.135 1.403 4.001 2.702 2.702 2.269 3.135 0 5.404 3.2389 2.1651 2.392 3.012 3.2389 2.1651 2.392 3.012 1.5 1 0 2.5 1.5 1 1 1.5 5.0369 8.1108 2.12 0.38 1.19 1.31 5.3469 4.7269 5.5739 4.5 8.4208 7.8008 8.6477 7.5739 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;methane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;methane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-but-2-enedioic acid;methane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;methane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;methane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;methane InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C4H4O4.2CH4/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H4/b2-1+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMLKIFDRFXBVNK-SEPHDYHBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C6H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.C.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.07355886 10 0 0 0 1 1 0 0 3 -1