60204154 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 8 8 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 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 16 16 16 18 18 18 13 17 13 14 40 14 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 16 17 33 34 18 35 36 37 38 39 1 1 2 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 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 11.1972 10.3312 2.5369 3.403 12.0632 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 10.3312 3.403 12.9292 13.7953 12.0632 14.6613 6.4685 7.2656 8.1316 7.3346 6.3996 5.6025 8.2006 8.9976 4.7365 5.5335 9.8637 9.0666 4.6675 3.8705 13.3278 12.5307 13.3967 14.1938 14.9713 15.1982 14.3513 2 0.75 -0.75 0.75 -0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.25 0.25 0.75 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 0.2131 1.06 1.2869 0.44 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000060008000090080000000000000000000100000000001200000002400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 9-butanoyloxy-9-oxo-nonanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 9-oxo-9-(1-oxobutoxy)nonanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 9-butanoyloxy-9-oxononanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 9-butanoyloxy-9-oxononanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 9-butanoyloxy-9-oxidanylidene-nonanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 9-butyryloxy-9-keto-pelargonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H22O5/c1-2-8-12(16)18-13(17)10-7-5-3-4-6-9-11(14)15/h2-10H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WKHNFIHITDDPSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.14672380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H22O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC(=O)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC(=O)CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.14672380 18 0 0 0 0 0 0 0 1 -1