60161229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 11 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 2 -1 1 2 3 3 4 5 6 6 7 7 7 8 8 2 9 10 13 9 10 14 15 8 9 11 10 12 7 1 1 1 2 2 1 1 2 1 1 1 1 7 9 11 8 12 10 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0 0.866 5.1962 1.732 4.3301 2.8665 2.5981 3.4641 1.732 4.3301 2.5981 3.4641 5.7331 3.4035 2.3296 1 1.5 1 0 2.5 4.5 1.5 1 1 1.5 2.12 0.38 1.31 4.81 4.81 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603820000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(E)-4-hydroxy-4-oxo-but-2-enoate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(E)-4-hydroxy-4-oxo-2-butenoate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(<I>E</I>)-4-hydroxy-4-oxobut-2-enoate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(E)-4-hydroxy-4-oxobut-2-enoate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(E)-4-oxidanyl-4-oxidanylidene-but-2-enoate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(E)-4-hydroxy-4-keto-but-2-enoate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O4.Na.H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;1H2/q;+1;/p-1/b2-1+;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RHZZMUCBMSWAHK-SEPHDYHBSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.00346754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H5NaO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=O)[O-])C(=O)O.O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=C/C(=O)[O-])\C(=O)O.O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.00346754 10 0 0 0 1 1 0 0 3 -1