71216740 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 8 8 8 8 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 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 17 17 17 10 29 10 11 33 11 6 7 8 10 9 11 18 12 13 19 20 21 22 23 24 14 25 15 26 16 27 16 28 17 30 31 32 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 7 8 10 1 1 6 5 9 11 18 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 5.232 5.232 2.866 2 3.732 3.732 3.732 2.732 4.5981 4.732 2.866 2.866 4.5981 2.866 4.5981 3.732 3.732 3.732 2.732 2.112 2.732 4.9081 5.135 4.2881 2.3291 5.135 2.3291 5.135 5.852 3.112 3.732 4.352 2.3291 1.461 -0.271 3.095 1.595 0.595 1.595 -0.405 0.595 2.095 0.595 2.095 -0.905 -0.905 -1.905 -1.905 -2.405 -3.405 2.215 1.215 0.595 -0.025 1.5581 2.405 2.6319 -0.595 -0.595 -2.215 -2.215 1.461 -3.405 -4.025 -3.405 3.405 6 3 8 8 8 8 8 8 5 6 7 7 12 13 14 15 8 9 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280151080600024C001088807CBC8E08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,3-dimethyl-2-(p-tolyl)butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,3-dimethyl-2-(p-tolyl)succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O4/c1-8-4-6-10(7-5-8)13(3,12(16)17)9(2)11(14)15/h4-7,9H,1-3H3,(H,14,15)(H,16,17)/t9?,13-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IBLHCOLXPUSGML-WCRCJTMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C(C)(C(C)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)[C@@](C)(C(C)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.10485899 17 2 1 1 0 0 0 0 1 -1