68114361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 8 8 8 8 4 7 5 12 7 5 9 10 6 7 11 13 14 15 16 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.7601 2.8479 0 2.5691 2.2601 1.2601 0.9511 1.7322 2.8791 3.1355 0.8956 3.4645 2.2692 1.1953 1.4222 2.0422 0 2.3479 0.2788 0.5878 1.5388 1.5388 0.5878 4.8848 0.0508 0.84 2.0404 2.283 5.1948 4.5748 5.4217 4.3479 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000100000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400104000021000210000000000321000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2H-furan-5-one;methane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2H-furan-5-one;methane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2<I>H</I>-furan-5-one;methane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2H-furan-5-one;methane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;3-oxidanyl-2H-furan-5-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 methane;tetronic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H4O3.CH4/c5-3-1-4(6)7-2-3;/h1,5H,2H2;1H4 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WHWFUMWLJOGBDG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 116.047344113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H8O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 116.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C.C1C(=CC(=O)O1)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C.C1C(=CC(=O)O1)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 116.047344113 8 0 0 0 0 0 0 0 2 -1