69325371 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 16 9 15 10 31 15 5 6 17 18 7 19 20 8 21 22 9 10 11 23 24 12 13 25 26 27 14 28 14 29 30 16 32 33 34 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 33 34 3.732 7.1962 2.866 6.3301 5.4641 6.3301 5.4641 7.1962 4.5981 6.3301 7.1962 4.5981 6.3301 5.4641 2.866 2 6.5422 6.9407 5.252 4.8535 6.1181 5.7196 7.4082 7.8067 7.8162 7.1962 6.5762 4.0611 6.8671 5.4641 7.7331 2.31 1.4631 1.69 -1 -1 -2.5 0.5 0 1.5 -1 2 -1.5 -1.5 3 -2.5 -2.5 -3 -1.5 -1 -0.0826 0.6077 0.5826 -0.1077 2.0826 1.3923 1.4174 2.1077 3 3.62 3 -2.81 -2.81 -3.62 -1.31 -0.4631 -0.69 -1.5369 8 8 8 8 8 8 7 7 9 10 12 13 9 10 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 215 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0EC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-pentyl-phenyl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-hydroxy-2-pentylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-pentylphenyl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-2-pentylphenyl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-oxidanyl-2-pentyl-phenyl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (2-amyl-3-hydroxy-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OBFIETRCMRSKOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=C(C=CC=C1OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=C(C=CC=C1OC(=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 2021.05.07 222.125594432 16 0 0 0 0 0 0 0 1 -1