69194931 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 6 6 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 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 18 18 18 19 19 19 20 21 21 21 8 38 17 20 20 5 6 22 23 7 8 10 11 12 18 16 13 14 15 13 24 14 25 17 26 27 28 19 29 30 17 31 32 33 34 35 36 37 21 39 40 41 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2.5369 4.269 2.5369 4.269 4.269 5.135 5.135 3.403 6.8671 5.135 6.001 5.135 6.001 6.8671 7.7331 3.403 4.269 6.001 7.7331 3.403 3.403 4.0569 3.6584 4.5981 6.001 5.672 6.001 7.404 7.9451 8.3437 2.866 6.311 6.538 5.691 8.3531 7.7331 7.1131 2 2.783 3.403 4.023 0.25 -2.75 -2.75 1.25 0.25 1.75 -0.25 -0.25 2.75 2.75 1.25 -1.25 3.25 1.75 3.25 -1.25 -1.75 0.25 4.25 -3.25 -4.25 1.8326 1.1423 3.06 0.63 -1.56 3.87 1.44 2.6674 3.3577 -1.56 -0.2869 0.56 0.7869 4.25 4.87 4.25 -0.06 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 9 10 11 12 16 7 8 10 11 12 16 13 14 13 14 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 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 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0FC0EE000010800180000C000021000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methyl-phenyl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(4-ethylphenyl)methyl]-3-methyl-5-oxidanyl-phenyl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [4-(4-ethylbenzyl)-3-hydroxy-5-methyl-phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20O3/c1-4-14-5-7-15(8-6-14)10-17-12(2)9-16(11-18(17)20)21-13(3)19/h5-9,11,20H,4,10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RKMSQVPWGGPTBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O 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 2021.05.07 284.14124450 21 0 0 0 0 0 0 0 1 -1