71267670 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 8 39 8 4 5 6 8 9 10 19 7 20 21 11 22 23 12 13 24 25 26 27 28 29 30 14 15 31 32 33 34 35 36 16 37 17 38 18 40 18 41 42 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 4 5 6 8 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 4.5981 5.5829 3.732 3.232 4.232 2.866 5.232 4.5981 2.232 3.732 2.866 5.732 6.1717 3.732 2 3.732 2 2.866 3.852 3.6494 4.3397 2.654 2.2554 5.1244 2.232 1.612 2.232 4.269 4.042 3.1951 5.1951 6.042 6.269 6.3838 6.7544 5.9597 4.269 1.4631 5.135 4.269 1.4631 2.866 2.345 1.5186 0.845 1.711 -0.021 0.345 -0.021 1.345 1.711 2.577 -0.655 -0.8871 0.321 -1.155 -1.155 -2.155 -2.155 -2.655 1.711 -0.2331 -0.6316 0.9276 0.2373 0.5896 2.331 1.711 1.091 2.267 3.114 2.887 -1.197 -1.424 -0.5771 -0.2616 0.533 0.9036 -0.845 -0.845 2.655 -2.465 -2.465 -3.275 3 8 8 8 8 8 8 3 11 11 14 15 16 17 6 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-2-isopropyl-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-2-(phenylmethyl)-2-propan-2-ylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-methyl-2-propan-2-ylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-4-methyl-2-propan-2-ylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-2-(phenylmethyl)-2-propan-2-yl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-2-isopropyl-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H24O2/c1-12(2)10-16(13(3)4,15(17)18)11-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTNDMQIBGNCUTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.177630004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H24O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.177630004 18 1 0 1 0 0 0 0 1 -1