70578189 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 45 19 4 5 10 20 7 21 22 8 23 24 9 15 16 17 18 19 25 11 12 13 14 26 27 28 13 29 14 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 10 20 3 1 7 4 18 19 25 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 2 3.732 3.732 3.732 4.5981 4.5981 2.866 4.5981 4.5981 2.866 3.732 5.4641 3.732 5.4641 4.5981 5.5981 3.5981 2 2.866 3.732 3.9441 4.3426 4.8101 5.2087 2.866 3.176 2.3291 2.556 3.1951 6.001 3.1951 6.001 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 2.31 1.4631 1.69 2 -3.94 -3.94 -0.94 -1.94 -0.44 3.56 -2.44 0.56 2.56 -0.44 1.06 1.06 2.06 2.06 4.56 3.56 3.56 -1.94 -3.44 -0.32 -2.5226 -1.8323 -1.0226 -0.3323 -1.82 0.0969 -0.13 -0.9769 0.75 0.75 2.37 2.37 4.56 5.18 4.56 2.94 3.56 4.18 4.18 3.56 2.94 -1.4031 -1.63 -2.4769 -4.56 3 3 8 8 8 8 8 8 3 7 8 8 9 9 11 12 10 18 11 12 13 14 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 282 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-tert-butylphenyl)-2,4-dimethyl-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-tert-butylphenyl)-2,4-dimethylpentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-<I>tert</I>-butylphenyl)-2,4-dimethylpentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-tert-butylphenyl)-2,4-dimethylpentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-tert-butylphenyl)-2,4-dimethyl-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(4-tert-butylphenyl)-2,4-dimethyl-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H26O2/c1-12(10-13(2)16(18)19)11-14-6-8-15(9-7-14)17(3,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YYJGOORVDJWDRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.193280068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H26O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)C(C)(C)C)CC(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)C(C)(C)C)CC(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 2021.05.07 262.193280068 19 2 0 2 0 0 0 0 1 -1