70415443 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 48 49 50 51 52 53 54 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 16 50 25 51 26 52 25 26 27 53 28 54 27 28 11 14 15 29 12 30 31 18 19 17 20 21 32 33 34 35 36 37 22 23 25 24 26 38 20 39 21 40 41 42 27 43 44 28 45 46 47 48 49 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 13 24 26 38 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 43 44 45 46 47 48 49 50 51 52 53 54 8.77 10.0021 3.135 9.136 4.001 6.538 6.27 8.27 6.27 1.403 2.269 2.269 2.269 1.403 0.5369 8.27 2.269 1.403 3.135 1.403 3.135 7.404 7.77 1.403 9.136 3.135 7.404 6.77 0.866 2.481 2.8796 0.783 1.403 2.023 0.8469 0 0.2269 2.269 0.866 3.672 0.866 3.672 7.192 6.7934 8.3526 7.6624 1.713 0.866 1.093 8.46 10.539 3.672 6.001 6.58 2.9645 3.8305 7.62 5.3305 6.12 1.8305 5.5626 1.8305 3.8305 1.62 2.12 3.12 5.12 0.62 2.12 3.8305 6.12 3.62 3.62 4.62 4.62 3.3305 4.6965 6.62 4.3305 6.62 2.3305 4.6965 1.31 1.5374 2.2277 0.62 0 0.62 2.6569 2.43 1.5831 6.74 3.31 3.31 4.93 4.93 3.9131 3.2229 4.9086 5.3071 7.1569 6.93 6.0831 2.4276 4.1405 7.93 2.1405 6.0995 8 8 8 8 3 8 8 12 12 13 13 17 18 19 18 19 20 21 24 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000D44809800320880000200880220D2080202000020000008880140008809203680151080600025E001098807CBEEE08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 citric acid;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylpropyl)phenyl]propanoic acid;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 citric acid;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2.C6H8O7/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SHVKDCBZOZNGED-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.15768240 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H26O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.15768240 28 1 0 1 0 0 0 0 2 -1