6050 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 8 8 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 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 10 10 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 7 11 8 17 9 18 11 17 18 8 9 22 23 24 25 26 11 12 27 28 19 29 30 15 17 31 32 16 18 33 34 20 35 36 21 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 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 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 8.0622 5.4641 6.3301 8.9282 4.5981 7.1962 7.1962 6.3301 7.1962 9.7942 8.9282 10.6603 3.732 5.4641 2.866 5.4641 4.5981 6.3301 11.5263 2 4.5981 7.7331 6.7287 5.9316 7.4082 7.8067 10.1928 9.3957 10.2617 11.0588 3.3335 4.1306 5.252 4.8535 3.2646 2.4675 5.6762 6.0747 11.8363 12.0632 11.2163 1.69 1.4631 2.31 4.2881 4.0611 4.9081 2 1.5 0 0.5 3 -1.5 1.5 2 0.5 2 1.5 1.5 1.5 -1.5 2 -2.5 2 -1 2 1.5 -3 1.19 2.475 2.475 -0.0826 0.6077 2.475 2.475 1.025 1.025 1.025 1.025 -0.9174 -1.6077 2.475 2.475 -3.0826 -2.3923 1.4631 2.31 2.5369 2.0369 1.19 0.9631 -2.4631 -3.31 -3.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000000000000000000000000000001A00000000000814A080020208000004000800009008000000000000000000010000000100100000000200000500000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(butanoyloxy)propyl butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoic acid 2,3-bis(1-oxobutoxy)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(butanoyloxy)propyl butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(butanoyloxy)propyl butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(butanoyloxy)propyl butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyric acid 2,3-dibutyryloxypropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYXTWWCETRIEDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.17293854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H26O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.17293854 21 0 0 0 0 0 0 0 1 -1