17756737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 8 6 14 7 15 8 6 7 9 10 11 12 13 16 1 1 1 1 1 1 2 1 1 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 5.135 2.5369 3.403 6.8671 4.269 3.403 4.269 6.001 4.269 3.8015 3.0044 4.481 4.8796 2 3.403 6.001 1.31 0.81 -0.69 1.31 0.81 1.31 -0.19 0.81 1.43 1.785 1.785 -0.7726 -0.0823 1.12 -1.31 0.19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.1 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080030008000006000800000088000000000000000000000000000110000000000040000100000300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-hydroxy-1-(hydroxymethyl)ethyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid 1,3-dihydroxypropan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dihydroxypropan-2-yl formate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dihydroxypropan-2-yl formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-bis(oxidanyl)propan-2-yl methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid (2-hydroxy-1-methylol-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H8O4/c5-1-4(2-6)8-3-7/h3-6H,1-2H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDVVTQMJQSCDMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.04225873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(CO)OC=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(CO)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 2021.05.07 120.04225873 8 0 0 0 0 0 0 0 1 -1