54715901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 9 4 6 6 8 5 10 11 12 13 14 7 8 15 9 16 17 18 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 6 15 8 3 9 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.732 4.5981 6.3301 2.866 2 4.5981 5.4641 6.3301 7.1962 2.4675 3.2646 2.31 1.4631 1.69 5.4641 7.5062 7.7331 6.8862 0.44 -1.06 -1.06 -0.06 0.44 -0.06 0.44 -0.06 0.44 -0.5349 -0.5349 0.9769 0.75 -0.0969 1.06 -0.0969 0.75 0.9769 -1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000804A08002020800000400880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-ethoxy-4-oxo-but-2-en-2-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-ethoxy-4-oxo-2-buten-2-olate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-4-ethoxy-4-oxobut-2-en-2-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-ethoxy-4-oxobut-2-en-2-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-ethoxy-4-oxidanylidene-but-2-en-2-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-ethoxy-4-keto-but-2-en-2-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/p-1/b5-4- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ROBJRQHNPKJRFH-PLNGDYQASA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 129.055169145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 129.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/C)\[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 129.055169145 9 0 0 0 1 1 0 0 1 -1