3463 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 8 8 8 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 2 2 3 4 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 15 15 16 17 17 17 18 18 18 9 11 10 31 10 5 7 8 10 6 19 20 9 21 22 23 24 25 26 27 28 29 30 12 13 15 17 14 32 16 18 16 33 34 35 36 37 38 39 40 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 37 38 39 40 3.732 6.3301 4.5981 5.4641 5.4641 4.5981 6.4641 4.4641 4.5981 5.4641 3.732 2.866 4.5981 4.5981 2.866 3.732 2 5.4641 5.6762 6.0747 4.386 3.9875 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 4.8101 5.2087 6.3301 5.135 2.3291 3.732 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.06 3.44 3.44 1.94 0.94 0.44 1.94 1.94 -0.56 2.94 -2.06 -2.56 -2.56 -3.56 -3.56 -4.06 -2.06 -4.06 0.3574 1.0477 1.0226 0.3323 1.32 1.94 2.56 2.56 1.94 1.32 -1.1426 -0.4523 4.06 -2.25 -3.87 -4.68 -1.5231 -1.75 -2.5969 -4.5969 -4.37 -3.5231 8 8 8 8 8 8 11 11 12 13 14 15 12 13 15 14 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000E04A09802320E80000600880220D208000208002020000888010608880C263284311A827820A4C01108A80788E4380F40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(2,5-dimethylphenoxy)-2,2-dimethyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEMJJKBWTPKOJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.15689456 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.15689456 18 0 0 0 0 0 0 0 1 4