69136034 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 35 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 6 7 8 15 10 17 35 9 10 12 8 18 19 9 13 20 21 22 11 16 23 24 14 25 14 26 27 17 28 29 30 31 32 33 34 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 32 33 34 35 4.5981 3.732 5.4641 2 6.3301 4.5981 5.4641 3.732 5.4641 6.3301 7.1962 7.1962 6.3301 7.1962 2.866 7.1962 2.866 4.8101 5.2087 3.52 3.1215 4.9272 7.4082 7.8067 7.7331 6.3301 7.7331 2.654 2.2554 7.8162 7.1962 6.5762 3.0781 3.4766 2 0.31 -2.19 3.81 -4.19 2.31 -0.69 0.81 -1.19 1.81 3.31 3.81 1.81 0.31 0.81 -2.69 4.81 -3.69 -1.2726 -0.5823 -0.6074 -1.2977 2.12 3.2274 3.9177 2.12 -0.31 0.5 -2.1074 -2.7977 4.81 5.43 4.81 -4.2726 -3.5823 -4.81 8 8 8 8 8 8 5 5 7 7 12 13 9 12 9 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 218 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80D363284351A823920A4C0110BA9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O4/c1-2-13(15)11-4-3-5-12(10-11)17-9-8-16-7-6-14/h3-5,10,14H,2,6-9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MXDUGVVWRXBGIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=CC(=CC=C1)OCCOCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)C1=CC(=CC=C1)OCCOCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.12050905 17 0 0 0 0 0 0 0 1 -1