70596469 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 8 8 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14 14 6 12 12 15 29 15 7 8 11 9 10 9 16 10 17 18 19 20 21 22 13 23 24 25 15 26 27 28 1 1 2 1 1 2 2 1 1 2 1 1 1 2 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 6.2089 7.9409 2.269 1.403 6.2089 6.2089 5.3429 7.0749 5.3429 7.0749 6.2089 7.0749 7.0749 0.5369 1.403 4.8059 7.6118 4.8059 7.6118 5.5889 6.2089 6.8289 7.6949 7.0749 6.4549 0.8469 0 0.2269 2.8059 4.62 4.62 3.8515 2.3515 1.62 3.62 2.12 2.12 3.12 3.12 0.62 5.12 6.12 3.8515 3.3515 1.81 1.81 3.43 3.43 0.62 0 0.62 6.12 6.74 6.12 4.3885 4.1615 3.3146 3.5415 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C262284311A823A20A4C01108A80780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;p-tolyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;acetic acid (4-methylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(4-methylphenyl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;(4-methylphenyl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanoic acid;(4-methylphenyl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;acetic acid p-tolyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10O2.C2H4O2/c1-7-3-5-9(6-4-7)11-8(2)10;1-2(3)4/h3-6H,1-2H3;1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOKTYSQSRXFXQA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.08920892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OC(=O)C.CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OC(=O)C.CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.08920892 15 0 0 0 0 0 0 0 2 -1