17968380 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 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 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 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 12 41 12 4 6 8 16 5 12 17 9 10 11 7 18 19 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 16 3 1 4 3 5 12 17 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 4.5981 6.3301 4.5981 5.4641 6.3301 3.732 2.866 4.5981 7.1962 6.8301 5.8301 5.4641 2 2.366 3.366 5.135 6.001 3.3335 4.1306 5.2181 4.5981 3.9781 7.5062 7.7331 6.8862 6.2932 7.1401 7.3671 6.3671 5.5201 5.2932 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.5981 -1.19 -1.19 0.81 0.31 0.81 0.31 0.81 1.81 1.31 -0.056 1.676 -0.69 1.31 -0.056 1.676 1.12 -0 -0.1649 -0.1649 1.81 2.43 1.81 0.7731 1.62 1.8469 -0.366 -0.593 0.254 1.986 2.213 1.366 1.8469 1.62 0.7731 0.254 -0.593 -0.366 1.366 2.213 1.986 -1.81 3 3 3 4 8 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 218 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8500F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyl-3,5,5-trimethyl-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyl-3,5,5-trimethylhexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>tert</I>-butyl-3,5,5-trimethylhexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyl-3,5,5-trimethylhexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyl-3,5,5-trimethyl-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tert-butyl-3,5,5-trimethyl-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H26O2/c1-9(8-12(2,3)4)10(11(14)15)13(5,6)7/h9-10H,8H2,1-7H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CAPFHXDVAFRLLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.193280068 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H26O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(C)(C)C)C(C(=O)O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(C)(C)C)C(C(=O)O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.193280068 15 2 0 2 0 0 0 0 1 -1