70432404 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 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 16 16 17 17 17 7 10 14 15 11 16 31 15 7 8 11 9 12 18 13 19 15 20 21 17 13 22 23 16 24 25 26 27 28 29 30 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 7.7331 5.135 8.5991 2.5369 6.001 9.4651 8.5991 10.3312 8.5991 6.8671 9.4651 10.3312 9.4651 4.269 6.001 3.403 10.3312 10.8681 8.0622 6.4685 7.2656 10.8681 9.4651 4.6675 3.8705 3.0044 3.8015 10.6412 10.8681 10.0212 2 0.25 -0.25 1.75 0.25 1.25 0.25 -0.25 -0.25 -1.25 -0.25 1.25 -1.25 -1.75 0.25 0.25 -0.25 1.75 0.06 -1.56 -0.7249 -0.7249 -1.56 -2.37 0.7249 0.7249 -0.7249 -0.7249 1.2131 2.06 2.2869 -0.06 8 8 8 8 8 8 6 6 7 8 9 12 7 8 9 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 264 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D363684351E823960A4E0110BA98788C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxyethyl 2-(2-acetylphenoxy)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetylphenoxy)acetic acid 2-hydroxyethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxyethyl 2-(2-acetylphenoxy)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxyethyl 2-(2-acetylphenoxy)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxyethyl 2-(2-ethanoylphenoxy)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetylphenoxy)acetic acid 2-hydroxyethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-9(14)10-4-2-3-5-11(10)17-8-12(15)16-7-6-13/h2-5,13H,6-8H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WAPUZSADDKXZRC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.9 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 CC(=O)C1=CC=CC=C1OCC(=O)OCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC=CC=C1OCC(=O)OCCO 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