71271413 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 8 8 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 10 36 10 4 6 7 8 5 17 18 9 10 19 20 21 22 23 24 25 26 27 28 11 12 13 14 15 29 16 30 31 32 33 16 34 35 1 1 2 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 1 1 1 2 1 1 5 4 9 10 19 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 2.866 2 4.5981 4.5981 3.732 4.5981 5.5981 3.5981 3.732 2.866 2.866 4.5981 2.866 2 4.5981 3.732 4.8101 5.2087 3.732 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 5.135 2.3291 2.31 1.4631 1.69 5.135 3.732 2.3291 1.75 0.25 1.75 0.75 0.25 2.75 1.75 1.75 -0.75 0.75 -1.25 -1.25 -2.25 -0.75 -2.25 -2.75 0.1674 0.8577 0.87 2.75 3.37 2.75 1.13 1.75 2.37 2.37 1.75 1.13 -0.94 -2.56 -0.2131 -0.44 -1.2869 -2.56 -3.37 2.06 5 8 8 8 8 8 8 5 9 9 11 12 13 15 10 11 12 13 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-(o-tolyl)pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-(2-methylphenyl)pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-4,4-dimethyl-2-(2-methylphenyl)pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-(2-methylphenyl)pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-(2-methylphenyl)pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4,4-dimethyl-2-(o-tolyl)valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O2/c1-10-7-5-6-8-11(10)12(13(15)16)9-14(2,3)4/h5-8,12H,9H2,1-4H3,(H,15,16)/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPLPPMFVYDUNCQ-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C(CC(C)(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1[C@H](CC(C)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.146329876 16 1 1 0 0 0 0 0 1 -1