70539366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 6 12 9 19 12 20 12 6 7 10 8 11 13 9 14 11 15 16 17 18 1 1 1 1 1 1 2 2 1 1 1 2 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 17 18 19 20 3.732 5.4641 4.5981 5.4641 2.866 3.732 2.866 4.5981 4.5981 2 3.732 4.5981 2.3291 5.135 2.31 1.4631 1.69 3.732 5.4641 5.135 0.905 -2.095 2.405 0.905 -0.595 -0.095 -1.595 -0.595 -1.595 -0.095 -2.095 1.405 -1.905 -0.285 0.4419 0.215 -0.6319 -2.715 -2.715 2.715 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 11 9 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 168 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 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E800006008802204208000208002020000888000608881C272286311A80722025C0150CB80780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-methyl-phenyl) hydrogen carbonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid (5-hydroxy-2-methylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-methylphenyl) hydrogen carbonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-hydroxy-2-methylphenyl) hydrogen carbonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-methyl-5-oxidanyl-phenyl) hydrogen carbonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid (5-hydroxy-2-methyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H8O4/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,9H,1H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYALXNRKTMLNGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.04225873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)O)OC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)O)OC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.04225873 12 0 0 0 0 0 0 0 1 -1