87885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 8 9 8 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.3301 4.5981 3.732 2.866 2 2.366 3.366 3.732 5.4641 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.8626 5.0656 -0.317 -0.317 1.183 -0.317 -0.817 0.549 -1.183 0.183 0.183 -0.2801 -1.127 -1.3539 0.859 1.086 0.239 -1.493 -1.72 -0.873 0.658 0.658 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0603000040000000000000000000000000000000000000000000000000000000000001A02000000000E008080420208000004000800009008000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethyl 2,2-dimethylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoic acid chloromethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethyl 2,2-dimethylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethyl 2,2-dimethylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chloromethyl 2,2-dimethylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropionic acid chloromethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GGRHYQCXXYLUTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 150.0447573 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H11ClO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 150.60 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)OCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 150.0447573 9 0 0 0 0 0 0 0 1 -1