44471442 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 6 7 7 8 8 9 9 9 5 21 7 22 8 23 5 6 7 10 8 11 9 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 4 5 6 7 10 1 1 5 1 4 8 11 1 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 5.135 2.5369 6.8671 4.269 5.135 4.269 3.403 6.001 3.403 4.269 5.672 4.481 4.8796 3.8015 3.0044 5.6025 6.3996 3.093 2.866 3.713 5.672 2 7.404 1.345 -0.155 0.345 -0.155 0.345 -1.155 0.345 -0.155 -1.655 0.465 0.655 -1.7376 -1.0473 0.8199 0.8199 -0.6299 -0.6299 -1.1181 -1.965 -2.1919 1.655 0.155 0.035 5 6 4 5 7 1 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 3 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002020000000200000000000000000000000000000000000000011002000000004000050000010000C000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-ethylbutane-1,2,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-ethylbutane-1,2,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>)-3-ethylbutane-1,2,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-ethylbutane-1,2,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-ethylbutane-1,2,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-ethylbutane-1,2,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O3/c1-2-5(3-7)6(9)4-8/h5-9H,2-4H2,1H3/t5-,6+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OUWCMMDPQFNQHM-NTSWFWBYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.6 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 CCC(CO)C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@H](CO)[C@@H](CO)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 2021.05.07 134.094294304 9 2 2 0 0 0 0 0 1 -1