62164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 11 13 13 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 11 28 29 12 30 31 13 14 15 16 32 33 17 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 4.5981 3.732 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 11.5263 2.866 5.4641 12.3923 3.732 2 2.366 3.366 13.2583 9.3267 8.5297 7.6636 8.4607 9.3957 10.1928 7.5947 6.7976 11.0588 10.2617 5.9316 6.7287 11.1278 11.9248 5.8626 5.0656 12.7908 11.9938 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 12.9483 13.7953 13.5683 -0.317 1.183 0.183 -0.317 -0.317 0.183 0.183 -0.317 -0.317 -0.317 0.183 0.183 0.183 -0.817 0.549 -1.183 -0.317 0.658 0.658 -0.7919 -0.7919 -0.7919 -0.7919 0.658 0.658 0.658 0.658 -0.7919 -0.7919 -0.7919 -0.7919 0.658 0.658 0.658 0.658 -0.2801 -1.127 -1.3539 0.859 1.086 0.239 -1.493 -1.72 -0.873 -0.8539 -0.627 0.2199 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 192 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000E00A0800202080000040008000090080000000000000000000100000000000200000002000004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 decyl 2,2-dimethylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethylpropanoic acid decyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 decyl 2,2-dimethylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 decyl 2,2-dimethylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 decyl 2,2-dimethylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethylpropionic acid decyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13-17-14(16)15(2,3)4/h5-13H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OAKPWFOEHKUXBX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.224580195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H30O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.40 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCOC(=O)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCOC(=O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.224580195 17 0 0 0 0 0 0 0 1 -1