187353 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 8 8 8 8 8 8 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 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 11 15 13 37 13 15 22 42 22 8 10 11 23 9 24 25 12 26 27 13 28 29 30 31 14 32 33 34 35 36 16 17 18 19 22 20 38 21 39 21 40 41 1 1 1 1 2 2 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 2 2 1 1 1 1 1 2 1 1 7 8 10 11 23 3 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 6.001 7.7331 8.5991 4.269 2.5369 3.403 6.8671 7.7331 8.5991 6.8671 6.001 9.4651 7.7331 10.3312 5.135 5.135 4.269 6.001 4.269 6.001 5.135 3.403 6.3301 7.3346 8.1316 8.9976 8.2006 6.655 6.2565 5.789 5.3905 9.0666 9.8637 10.6412 10.8681 10.0212 8.27 6.538 3.732 6.538 5.135 2 -0.405 3.595 2.095 -0.405 -2.405 -0.905 1.095 0.595 1.095 2.095 0.595 0.595 2.595 1.095 -0.905 -1.905 -2.405 -2.405 -3.405 -3.405 -3.905 -1.905 1.405 0.1201 0.1201 1.57 1.57 2.6776 1.9873 1.1776 0.4873 0.1201 0.1201 0.5581 1.405 1.6319 3.905 -2.095 -3.715 -3.715 -4.525 -2.095 3 8 8 8 8 8 8 7 16 16 17 18 19 20 8 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D00A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(carboxymethyl)hexoxy-oxomethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(2-hydroxy-2-oxoethyl)hexoxycarbonyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCNOZWPVQWCJFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.12598835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.12598835 22 1 0 1 0 0 0 0 1 -1