68742564 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 16 10 15 11 29 15 5 6 9 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 14 26 14 27 28 16 30 31 32 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 3.732 7.1962 2.866 5.4641 6.2731 4.6551 5.9641 4.9641 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 2.866 2 6.0165 6.5831 6.8395 4.0887 4.3451 6.5706 5.8993 5.0289 4.3576 4.0611 6.8671 5.4641 7.7331 2.31 1.4631 1.69 -0.2694 -0.2694 -1.7694 0.7306 1.3184 1.3184 2.2694 2.2694 -0.2694 -0.7694 -0.7694 -1.7694 -1.7694 -2.2694 -0.7694 -0.2694 0.4491 0.7814 1.5705 1.5705 0.7814 2.3983 2.886 2.886 2.3983 -2.0794 -2.0794 -2.8894 -0.5794 0.2675 0.0406 -0.8064 8 8 8 8 8 8 9 9 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 246 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000180000000300000000000000000010000001A00000800000D04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0EC0E80000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-cyclopentyl-3-hydroxy-phenyl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (2-cyclopentyl-3-hydroxyphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-cyclopentyl-3-hydroxyphenyl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-cyclopentyl-3-hydroxyphenyl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-cyclopentyl-3-oxidanyl-phenyl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (2-cyclopentyl-3-hydroxy-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O3/c1-9(14)16-12-8-4-7-11(15)13(12)10-5-2-3-6-10/h4,7-8,10,15H,2-3,5-6H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PIQMOYIIJOTZHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC=CC(=C1C2CCCC2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC=CC(=C1C2CCCC2)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 2021.05.07 220.109944368 16 0 0 0 0 0 0 0 1 -1