57578595 1 2 3 4 5 6 7 8 9 10 11 39 8 8 8 6 6 6 6 1 1 1 8 -1 1 2 2 3 4 5 5 5 6 6 8 7 11 7 8 6 7 9 8 10 6 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 6.8671 2.5369 3.403 6.001 4.269 5.135 3.403 6.001 4.269 5.135 2 -0.25 0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 0.87 -0.87 -0.06 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100603000000000000200000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-oxobut-2-enoic acid;yttrium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-oxo-2-butenoic acid;yttrium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-4-oxobut-2-enoic acid;yttrium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-oxobut-2-enoic acid;yttrium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-oxidanylidenebut-2-enoic acid;yttrium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-ketobut-2-enoic acid;yttrium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H3O3.Y/c5-3-1-2-4(6)7;/h1-2H,(H,6,7);/q-1;/b2-1+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KZJRXDSCRIGKDS-TYYBGVCCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.914057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H3O3Y- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.97 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=O)O)[C-]=O.[Y] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=C/C(=O)O)\[C-]=O.[Y] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.914057 8 0 0 0 1 1 0 0 2 -1