68647375 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 12 13 13 13 14 15 16 16 16 17 17 17 8 14 11 15 9 25 14 15 7 8 9 13 18 19 10 12 11 20 12 21 22 23 24 16 17 26 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 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 3.732 5.4641 7.1962 2.866 7.1962 5.4641 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 6.3301 2.866 6.3301 2 6.3301 5.252 4.8535 4.0611 6.8671 6.6401 6.8671 6.0201 7.7331 2.31 1.4631 1.69 5.7101 6.3301 6.9501 1.5 -1.5 1.5 0 -1.5 1.5 2.5 1 1 0 -0.5 0 3 1 -2 1.5 -3 3.0826 2.3923 -0.31 -0.31 2.4631 3.31 3.5369 1.19 2.0369 1.81 0.9631 -3 -3.62 -3 8 8 8 8 8 8 6 6 8 9 10 11 8 9 10 12 11 12 0 Compound Canonicalized 5 2012.11.26 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 5 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000088000608880C272286311A827A20A5C01508B80780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-acetoxy-4-ethyl-5-hydroxy-phenyl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-acetyloxy-4-ethyl-5-hydroxyphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-acetyloxy-4-ethyl-5-hydroxyphenyl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-acetyloxy-4-ethyl-5-hydroxyphenyl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-acetyloxy-4-ethyl-5-oxidanyl-phenyl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-acetoxy-4-ethyl-5-hydroxy-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-4-10-11(15)5-9(16-7(2)13)6-12(10)17-8(3)14/h5-6,15H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIPOQRPGCHJQJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 0 0 0 0 0 0 0 1 -1