20783187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 4 4 5 5 6 6 7 7 7 8 8 9 9 9 5 9 6 22 8 23 5 6 7 10 8 11 12 13 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 10 3 1 5 1 4 8 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 4.269 6.8671 2.5369 5.135 4.269 6.001 5.135 3.403 3.403 5.672 4.8059 5.6025 6.3996 5.755 5.135 4.515 3.8015 3.0044 3.093 2.866 3.713 7.404 2 -1 0.5 -0 0.5 0 0 1.5 0.5 -1.5 0.81 -0.31 -0.4749 -0.4749 1.5 2.12 1.5 0.9749 0.9749 -0.9631 -1.81 -2.0369 0.19 0.31 3 3 4 5 7 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.3 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 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020200000006000000000000000000000000000000000000000110000000000040000500000300004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methyl-butane-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methylbutane-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methylbutane-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methylbutane-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methyl-butane-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-3-methyl-butane-1,4-diol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O3/c1-5(3-7)6(4-8)9-2/h5-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FGTXNKGYMVKPQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(CO)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(CO)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.094294304 9 2 0 2 0 0 0 0 1 -1