102861 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 13 16 13 5 6 10 17 7 9 18 8 19 20 11 21 22 9 23 24 13 25 26 12 27 28 14 29 30 15 31 32 33 34 35 36 37 38 2 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 4 5 6 10 17 3 1 5 4 7 9 18 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 7.9575 2.7431 3.9021 5.3884 6.1974 5.6974 6.1974 6.6974 7.0064 4.4374 7.0634 7.0634 3.6942 7.9295 7.9295 2 4.95 6.7498 5.091 5.7622 5.9854 5.5868 6.6326 7.3039 4.7284 3.9488 7.2755 7.674 6.8514 6.4529 8.1415 8.5401 8.5495 7.9295 7.3095 1.5851 1.5392 2.4149 -1.3157 -1.6759 -2.963 -1.6248 -1.037 -2.5758 -0.037 -2.5758 -1.6248 -1.3157 0.463 1.463 -1.9849 1.963 2.963 -2.345 -2.0632 -0.7555 -2.7047 -3.1924 0.5456 -0.1446 -3.1924 -2.7047 -0.7683 -0.934 -0.1196 0.5707 2.0456 1.3554 1.3804 2.0707 2.963 3.583 2.963 -1.8842 -2.7598 -2.8057 3 3 4 5 10 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 248 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000180000000000000000000000000000000001A00000000000D0480800202080000040008008090080000000000000000000100000000001200000000000004000000000188CEE0AE80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-(3-oxo-2-pentyl-cyclopentyl)acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-oxo-2-pentylcyclopentyl)acetic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-(3-oxo-2-pentylcyclopentyl)acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 2-(3-oxidanylidene-2-pentyl-cyclopentyl)ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-amyl-3-keto-cyclopentyl)acetic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KVWWIYGFBYDJQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.156895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H22O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.31198 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC1C(CCC1=O)CC(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC1C(CCC1=O)CC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 43.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 226.156895 16 2 0 2 0 0 0 0 1 3