69184225 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 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 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 5 9 7 15 12 16 13 7 8 8 10 13 11 17 12 18 19 11 20 21 22 23 14 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 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 4.5981 2.866 6.3301 7.1962 4.5981 5.4641 3.732 5.4641 5.4641 4.5981 3.732 5.4641 6.3301 6.3301 2 6.3301 6.001 5.6762 6.0747 4.5981 3.1951 5.252 4.8535 5.7101 6.3301 6.9501 1.69 1.4631 2.31 6.9501 6.3301 5.7101 0.5 -0.5 2.5 -2 -0.5 -2 -1 -1 1 -2.5 -2 2 -2.5 -3.5 -1 3.5 -0.69 0.4174 1.1077 -3.12 -2.31 2.5826 1.8923 -3.5 -4.12 -3.5 -0.4631 -1.31 -1.5369 3.5 4.12 3.5 8 8 8 8 8 8 5 5 6 6 7 10 7 8 8 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 0 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A098023206800004008802A05200000208002420000888010688C80D263284351A823922A4C0110AA9878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-methoxy-3-(2-methoxyethoxy)phenyl]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4/c1-9(13)10-4-5-11(15-3)12(8-10)16-7-6-14-2/h4-5,8H,6-7H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQDSFXTTXKOTIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OC)OCCOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OC)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 16 0 0 0 0 0 0 0 1 -1