23284 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 48 49 50 8 8 8 8 6 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 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 13 8 15 13 15 6 8 9 10 7 21 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 17 18 37 16 19 20 38 42 43 44 39 40 41 48 49 50 45 46 47 1 1 1 1 2 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 6 1 5 7 21 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 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 48 49 50 8.0622 4.5981 8.9282 3.732 6.3301 7.1962 7.1962 5.4641 5.8301 6.8301 8.0622 6.3301 8.9282 9.7942 3.732 2.866 10.6603 9.7942 2 2.866 7.7331 6.6592 5.0656 5.8626 6.3671 5.5201 5.2932 6.2932 7.1401 7.3671 8.3722 8.5991 7.7522 6.6401 5.7932 6.0201 9.2573 2.866 9.1742 9.7942 10.4142 10.9703 11.1972 10.3503 3.486 2.866 2.246 1.69 1.4631 2.31 -0.25 -0.25 1.25 -1.75 -0.25 0.25 1.25 -0.75 0.616 -1.116 1.75 1.75 0.25 -0.25 -0.75 -0.25 0.25 -1.25 -0.75 0.75 0.56 0.94 -1.225 -1.225 0.926 1.153 0.306 -1.426 -1.653 -0.806 1.2131 2.06 2.2869 2.2869 2.06 1.2131 -0.56 -0.87 -1.25 -1.87 -1.25 -0.2869 0.56 0.7869 0.75 1.37 0.75 -0.2131 -1.06 -1.2869 3 6 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000000000F14A080020208000004000800009008000000000000000000010000000000020000000200000500000000008000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropanoic acid [2,2,4-trimethyl-3-(2-methyl-1-oxopropoxy)pentyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methylpropionic acid (3-isobutyryloxy-2,2,4-trimethyl-pentyl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OMVSWZDEEGIJJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.214409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H30O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.407 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.214409 20 1 0 1 0 0 0 0 1 1