7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 4 5 4 6 9 21 7 8 6 9 10 11 12 15 16 17 18 19 20 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 9 10 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 5.0929 5.5929 2.5896 5.9019 4.2839 4.5929 6.4897 6.853 3.3328 4.1869 4.6577 3.9864 2.8442 3.6239 5.9881 6.8541 6.9913 7.0445 7.4426 6.6614 2 -0.6588 0.88 0.2891 -0.071 -0.071 0.88 -0.88 0.238 -0.38 -0.6834 1.4966 1.0089 -0.7617 -0.9275 -1.2445 -1.3816 -0.5156 -0.3517 0.4296 0.8277 0.0975 3 5 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000120000000000000000000000000000000001A00000800000814A080020208000006000000000000000000000000000000000000001110000000002240000100000700000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2-dimethyl-1,3-dioxolan-4-yl)methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RNVYQYLELCKWAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OCC(O1)CO)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OCC(O1)CO)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 132.078644241 9 1 0 1 0 0 0 0 1 -1