62603 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 45 46 47 48 49 8 8 8 6 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 8 46 20 21 20 6 12 13 14 7 15 16 17 8 10 8 11 10 11 18 22 23 30 31 32 27 28 29 24 25 26 39 40 41 36 37 38 33 34 35 19 42 43 20 44 45 47 48 49 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 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 45 46 47 48 49 2.866 7.1962 8.0622 4.5981 2.866 4.5981 3.732 3.732 5.4641 5.4641 4.5981 4.5981 5.5981 3.5981 2 3.366 2.366 6.3301 6.3301 7.1962 8.0622 6.001 4.5981 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 5.2181 4.5981 3.9781 2.903 2.056 1.8291 2.8291 3.676 3.903 1.69 1.4631 2.31 6.9407 6.5422 5.7196 6.1181 2.866 7.7522 8.5991 8.3722 1.5 -3 -1.5 2.5 -0.5 1.5 0 1 0 1 -0.5 3.5 2.5 2.5 -1 -1.366 0.366 -0.5 -1.5 -2 -3.5 1.31 -1.12 3.12 2.5 1.88 1.88 2.5 3.12 3.5 4.12 3.5 0.676 0.903 0.056 -1.676 -1.903 -1.056 -0.4631 -1.31 -1.5369 -0.6077 0.0826 -1.3923 -2.0826 2.12 -4.0369 -3.81 -2.9631 8 8 8 8 8 8 6 6 7 7 9 9 8 10 8 11 10 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000E04809802320E80000600880220D2080002000020200000880104088808263282111280700024C01108980788C8E08FA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PXMJCECEFTYEKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 292.203845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H28O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 292.41312 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 292.203845 21 0 0 0 0 0 0 0 1 2