57292305 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 7 7 8 8 9 9 9 10 10 10 5 21 6 22 7 23 8 24 6 7 8 9 11 10 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 2 5 9 11 3 1 7 3 5 10 12 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 6.001 2.5369 4.269 4.269 5.135 3.403 3.769 5.135 3.403 5.135 3.403 3.294 3.294 5.755 5.135 4.515 2.783 3.403 4.023 4.459 6.538 2 3.959 -1.2505 -0.3845 -0.3845 1.3476 -0.3845 0.1155 -0.8845 0.4815 1.1155 -1.8845 -0.5045 -0.2645 0.8801 0.083 1.1155 1.7355 1.1155 -1.8845 -2.5045 -1.8845 -1.7874 -0.0745 -0.6945 1.8845 3 3 6 7 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.9 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000C54A080020200000002000000000000000000000000000000000000000110020000000040000500000100000000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)pentane-2,3,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)pentane-2,3,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)pentane-2,3,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)pentane-2,3,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)pentane-2,3,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylolpentane-2,3,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O4/c1-4(8)6(10,3-7)5(2)9/h4-5,7-10H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AIEBLQRAWOTNEJ-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(C(CO)(C(C)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(CO)(C(C)O)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 2021.05.07 150.08920892 10 2 0 2 0 0 0 0 1 -1