13044596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 4 5 5 6 6 6 7 7 7 8 8 4 18 5 19 8 20 5 6 7 8 9 10 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 5 2 4 8 9 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 2.5369 4.269 6.001 3.403 4.269 2.903 3.903 5.135 4.8059 3.4399 2.593 2.366 3.366 4.213 4.4399 4.7365 5.5335 2 4.8059 6.538 -0.972 1.028 0.028 -0.472 0.028 0.394 -1.338 -0.472 0.338 0.704 0.931 0.084 -1.648 -1.875 -1.028 -0.9469 -0.9469 -0.662 1.338 -0.282 3 5 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 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 3 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000C54A080020200000002000000000000000000000000000000000000000110000000000040000500000100000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbutane-1,2,3-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O3/c1-5(2,8)4(7)3-6/h4,6-8H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QFZITDCVRJQLMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C(CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.078644241 8 1 0 1 0 0 0 0 1 -1