70898694 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 8 8 8 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 2 2 3 4 4 5 6 6 6 6 7 7 7 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 7 15 9 42 8 10 43 11 8 12 13 22 8 10 23 11 16 17 24 25 14 26 27 28 29 30 31 18 19 20 21 32 33 34 35 36 37 20 38 21 39 40 41 1 1 1 1 2 1 1 2 1 1 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 1 1 1 2 1 1 1 7 1 8 10 23 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 5.135 6.8671 5.135 2.5369 4.269 3.403 4.269 4.269 6.001 3.403 5.135 3.403 2.5369 5.135 5.135 5.501 6.501 6.001 4.269 6.001 4.269 3.403 4.269 3.8015 3.0044 2.783 3.403 4.023 2.8469 2 2.2269 6.038 5.191 4.9641 5.9641 6.811 7.038 6.538 3.732 6.538 3.732 6.8671 2 -1.31 3.69 -3.31 -1.81 3.19 -3.31 -1.81 -2.81 3.19 -1.31 2.69 -4.31 -2.81 1.69 -0.31 4.056 2.324 1.19 1.19 0.19 0.19 -2.69 -1.19 -0.8351 -0.8351 -4.31 -4.93 -4.31 -2.2731 -2.5 -3.3469 4.366 4.593 3.746 2.014 1.787 2.634 1.5 1.5 -0.12 -0.12 4.31 -1.5 3 8 8 8 8 8 8 7 14 14 15 15 18 19 10 18 19 20 21 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D54A098023206800006008802A05200020208002420000888014608C80D363684351E827920A4E0110BA98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-2-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]-4-methyl-pentan-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-2-[4-(2-hydroxy-2-methyl-1-oxopropyl)phenoxy]-4-methyl-3-pentanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4-methylpentan-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4-methylpentan-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-[4-(2-methyl-2-oxidanyl-propanoyl)phenoxy]-1-oxidanyl-pentan-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-2-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]-4-methyl-pentan-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O5/c1-10(2)14(18)13(9-17)21-12-7-5-11(6-8-12)15(19)16(3,4)20/h5-8,10,13,17,20H,9H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHVHSVKICDXOLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.14672380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)C(CO)OC1=CC=C(C=C1)C(=O)C(C)(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)C(CO)OC1=CC=C(C=C1)C(=O)C(C)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.14672380 21 1 0 1 0 0 0 0 1 -1