439523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 6 18 7 19 8 20 9 21 6 7 8 10 9 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 5 9 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5.135 2.5369 3.403 6.8671 4.269 5.135 3.403 4.269 6.001 4.269 5.672 3.8015 3.0044 4.481 4.8796 5.6025 6.3996 5.672 2 3.403 7.404 1.655 0.155 -1.345 0.655 0.155 0.655 0.655 -0.845 0.155 0.775 0.965 1.13 1.13 -1.4276 -0.7373 -0.3199 -0.3199 1.965 0.465 -1.965 0.345 3 6 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 62 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 4 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020000000002000000000000000000000000000000000000000110000000000040000500000100004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)butane-1,2,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)butane-1,2,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)butane-1,2,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)butane-1,2,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)butane-1,2,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylolbutane-1,2,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O4/c6-1-4(2-7)5(9)3-8/h4-9H,1-3H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BMQXZMXWGQFPBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(CO)C(CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(CO)C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 136.07355886 9 1 0 1 0 0 0 0 1 -1