439251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 6 20 7 21 10 22 10 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 10 5 11 2 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 5.135 2.5369 6.8671 6.001 4.269 5.135 3.403 3.769 4.769 6.001 5.672 3.0044 3.8015 4.3059 3.459 3.232 4.232 5.079 5.3059 5.672 2 7.404 1.095 -0.405 0.095 -1.405 -0.405 0.095 -0.905 0.461 -1.271 -0.405 0.405 -1.38 -1.38 0.771 0.998 0.151 -1.581 -1.808 -0.961 1.405 -0.715 -0.215 5 6 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000E14A080020208000002000800009008020000000000000000014000000110100000000040000500000100004200000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2,4-dihydroxy-3,3-dimethyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2,4-dihydroxy-3,3-dimethylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2,4-dihydroxy-3,3-dimethyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTOIIPJYVQJATP-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 148.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 148.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)C(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)[C@H](C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 148.07355886 10 1 1 0 0 0 0 0 1 -1