57181350 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 15 16 16 16 17 17 18 18 18 6 8 14 16 14 15 17 34 7 19 20 14 21 22 10 11 10 12 15 23 13 24 13 25 26 17 18 27 28 29 30 31 32 33 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 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 4.5981 2.866 4.5981 5.4641 7.1962 4.5981 3.732 5.4641 6.3301 5.4641 6.3301 7.1962 7.1962 3.732 6.3301 2.866 7.1962 2 4.8101 5.2087 3.52 3.1215 4.9272 6.3301 7.7331 7.7331 3.0781 3.4766 7.4082 7.8067 1.69 1.4631 2.31 7.7331 -0.155 -3.155 -3.155 3.345 4.345 -1.155 -1.655 0.345 1.845 1.345 -0.155 1.345 0.345 -2.655 2.845 -4.155 3.345 -4.655 -1.7376 -1.0473 -1.0724 -1.7627 1.655 -0.775 1.655 0.035 -4.7376 -4.0473 2.7624 3.4527 -4.1181 -4.965 -5.1919 4.655 8 8 8 8 8 8 8 8 9 9 11 12 10 11 10 12 13 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80C363684351A827920A5E01108A9878AE8BC8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(2-hydroxyacetyl)phenoxy]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-(2-hydroxy-1-oxoethyl)phenoxy]propanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(2-hydroxyacetyl)phenoxy]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(2-hydroxyacetyl)phenoxy]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-(2-oxidanylethanoyl)phenoxy]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-glycoloylphenoxy)propionic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-2-17-13(16)6-7-18-11-5-3-4-10(8-11)12(15)9-14/h3-5,8,14H,2,6-7,9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RJAJUOIZIXHGNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CCOC1=CC=CC(=C1)C(=O)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CCOC1=CC=CC(=C1)C(=O)CO 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 2021.05.07 252.09977361 18 0 0 0 0 0 0 0 1 -1