70611948 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 19 19 19 17 38 18 19 18 5 6 10 20 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 12 14 31 15 32 14 15 16 33 34 17 18 35 36 37 39 40 41 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 2 1 1 1 1 1 1 1 1 1 1 1 1 16 13 17 18 35 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 2.5369 4.269 5.135 3.403 2.5369 4.269 2.5369 4.269 3.403 3.403 2.5369 4.269 3.403 2.5369 4.269 3.403 2.5369 4.269 5.135 3.9399 2.3249 1.9264 4.8796 4.481 1.9264 2.3249 4.481 4.8796 3.0044 3.8015 2 4.8059 2 4.8059 3.403 1.9264 2.3249 2 5.445 5.672 4.825 3.5 3.5 2 -2 -2.5 -2.5 -3.5 -3.5 -4 -1 -0.5 -0.5 1 0.5 0.5 2 2.5 2.5 4 -1.69 -1.9174 -2.6077 -2.6077 -1.9174 -3.3923 -4.0826 -4.0826 -3.3923 -4.475 -4.475 -0.81 -0.81 0.81 0.81 2.62 2.6077 1.9174 3.81 3.4631 4.31 4.5369 8 8 8 8 8 8 3 10 10 11 12 13 13 16 11 12 14 15 14 15 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 276 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000010000001A00000800000D00A09802320880000600880220D2080002000020000008880100008808303680151080600025E00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-hydroxy-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-hydroxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-hydroxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-oxidanyl-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-cyclohexylphenyl)-3-hydroxy-propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O3/c1-19-16(18)15(11-17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12,15,17H,2-6,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXTICFYKQFBIFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.15689456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C(CO)C1=CC=C(C=C1)C2CCCCC2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C(CO)C1=CC=C(C=C1)C2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.15689456 19 1 0 1 0 0 0 0 1 -1