17949246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 5 21 7 22 8 23 9 24 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 9 10 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 22 23 24 4.769 2.5369 2.769 6.8671 4.269 5.135 3.403 3.769 6.001 5.135 5.672 3.0044 3.8015 4.3516 3.6613 5.6025 6.3996 5.755 5.135 4.515 4.459 2 2.459 7.404 -0.9145 -0.0485 0.8175 0.4515 -0.0485 0.4515 -0.5485 0.8175 -0.0485 1.4515 0.7615 -1.0235 -1.0235 1.0296 1.4281 -0.5235 -0.5235 1.4515 2.0715 1.4515 -1.4515 -0.3585 1.3544 0.1415 3 6 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.7 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000D44A080020200000002000000000000000000000000000000000000000110000000000040000500000100004000000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-3-methyl-butane-1,2,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-3-methylbutane-1,2,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-3-methylbutane-1,2,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-3-methylbutane-1,2,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(hydroxymethyl)-3-methyl-butane-1,2,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-methylol-butane-1,2,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O4/c1-5(2-7)6(10,3-8)4-9/h5,7-10H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGRSJWJWISVZHC-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 2021.05.07 150.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 150.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(CO)(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(CO)(CO)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 2021.05.07 150.08920892 10 1 0 1 0 0 0 0 1 -1