70610981 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 44 8 8 8 6 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 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 20 20 20 17 19 18 20 18 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 14 32 15 33 14 15 16 34 35 17 18 36 37 38 39 40 41 42 43 44 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 1 1 1 16 13 17 18 36 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 44 2.866 4.5981 5.4641 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 2 5.4641 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 3.3335 4.1306 2.3291 5.135 2.3291 5.135 3.732 2.2554 2.654 2.31 1.4631 1.69 5.7741 6.001 5.1541 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 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 4.5369 4.31 3.4631 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 2019.06.18 289 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100008808203680151080200025E00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-methoxy-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-cyclohexylphenyl)-3-methoxypropanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-methoxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-methoxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-cyclohexylphenyl)-3-methoxy-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-cyclohexylphenyl)-3-methoxy-propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24O3/c1-19-12-16(17(18)20-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-11,13,16H,3-7,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YKHRWLXEERTROE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.17254462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H24O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.17254462 20 1 0 1 0 0 0 0 1 -1