70638315 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 8 8 8 8 6 6 6 6 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 17 17 18 18 19 19 19 20 20 20 21 22 16 44 16 23 45 23 6 7 24 25 8 9 10 26 27 11 16 13 28 29 30 31 15 32 14 17 18 15 35 20 33 34 36 21 37 22 38 21 22 23 39 40 41 42 43 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 4.8671 3.135 3.568 1.836 2.269 3.135 1.403 4.001 3.135 0.5369 4.8671 2.702 4.001 2.702 4.8671 4.001 1.836 3.568 2.702 1.836 1.836 3.568 2.702 2.6675 1.8705 1.0044 1.8015 2.5981 0.8469 0 0.2269 5.404 2.914 3.3126 4.001 5.404 1.299 4.105 1.526 1.299 2.146 1.299 4.105 4.8671 3.568 4.12 4.12 12.2769 12.2769 2.62 2.12 2.12 2.62 1.12 2.62 2.12 8.7769 0.62 7.7769 1.12 3.62 9.2769 9.2769 10.7769 7.2769 10.2769 10.2769 11.7769 3.095 3.095 1.645 1.645 0.81 3.1569 2.93 2.0831 2.43 7.1943 7.8846 0 0.81 8.9669 8.9669 7.8139 6.9669 6.74 10.5869 10.5869 4.74 12.8969 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 11 12 12 13 17 18 19 19 8 9 11 13 15 17 18 15 21 22 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethylbenzoic acid;2-propylbenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12O2.C9H10O2/c1-2-5-8-6-3-4-7-9(8)10(11)12;1-2-7-3-5-8(6-4-7)9(10)11/h3-4,6-7H,2,5H2,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XYSMSAGMNAJDAA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1C(=O)O.CCC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1C(=O)O.CCC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.15180918 23 0 0 0 0 0 0 0 2 -1