10886 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 8 8 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 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 10 11 11 4 7 14 15 8 16 17 6 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 28 29 30 31 32 33 34 35 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 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 7.1962 6.3301 4.5981 3.732 9.7942 8.9282 5.4641 2.866 10.6603 8.0622 6.3301 2 11.5263 4.1996 4.9966 4.1306 3.3335 9.3957 10.1928 9.3267 8.5297 5.8626 5.0656 2.4675 3.2646 11.0588 10.2617 7.6636 8.4607 2.31 1.4631 1.69 11.2163 12.0632 11.8363 0.75 -0.75 0.25 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.25 0.75 0.25 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 -0.2869 -0.06 0.7869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020208000004000800009008000000000000000000010000000000120000000200000400000000018848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentyl hexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid pentyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentyl hexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentyl hexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentyl hexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexanoic acid amyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WRFZKAGPPQGDDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.161979940 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H22O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)OCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)OCCCCC 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 2021.10.14 186.161979940 13 0 0 0 0 0 0 0 1 -1