68648023 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 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 9 15 10 16 13 17 15 16 17 8 9 10 14 21 22 11 12 13 23 13 24 25 26 27 18 19 20 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 2 1 2 1 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 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 3.732 7.1962 5.4641 2.866 8.0622 3.732 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 6.3301 2.866 8.0622 4.5981 2 8.9282 4.5981 5.252 4.8535 4.0611 6.8671 6.6401 6.8671 6.0201 2.31 1.4631 1.69 9.2382 9.4651 8.6182 3.9781 4.5981 5.2181 1.5 1.5 -1.5 0 -0 -1.5 1.5 2.5 1 1 0 -0 -0.5 3 1 1 -2 1.5 1.5 -3 3.0826 2.3923 -0.31 -0.31 2.4631 3.31 3.5369 2.0369 1.81 0.9631 0.9631 1.81 2.0369 -3 -3.62 -3 8 8 8 8 8 8 7 7 9 10 11 12 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04809800320E80000400880220D208000208002020000088000608880C272284311A823A20A5C01508A80780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3,5-diacetoxy-4-ethyl-phenyl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (3,5-diacetyloxy-4-ethylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3,5-diacetyloxy-4-ethylphenyl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3,5-diacetyloxy-4-ethylphenyl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3,5-diacetyloxy-4-ethyl-phenyl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (3,5-diacetoxy-4-ethyl-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16O6/c1-5-12-13(19-9(3)16)6-11(18-8(2)15)7-14(12)20-10(4)17/h6-7H,5H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKBXTXSALLUOMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.09468823 20 0 0 0 0 0 0 0 1 -1