71337268 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 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 6 12 7 13 15 32 16 33 14 7 9 10 9 11 14 18 11 19 20 15 21 22 16 23 24 17 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 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 33 6.8671 5.135 8.5991 2.5369 9.4651 6.8671 6.001 7.7331 7.7331 6.001 6.8671 7.7331 4.269 8.5991 7.7331 3.403 8.5991 8.27 5.4641 6.8671 7.9451 8.3437 3.8705 4.6675 7.521 7.1225 3.8015 3.0044 7.9791 8.5991 9.2191 8.5991 2 0.69 -0.31 2.69 -0.81 -1.81 -0.31 -0.81 -1.81 -0.81 -1.81 -2.31 1.19 -0.81 -2.31 2.19 -0.31 -3.31 -0.5 -2.12 -2.93 0.6074 1.2977 -1.285 -1.285 2.7726 2.0823 0.1649 0.1649 -3.31 -3.93 -3.31 3.31 -0.5 8 8 8 8 8 8 6 6 7 8 8 10 7 9 10 9 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 231 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 2 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200000208002420000888010688C80D363284351A823922A4C0110BA9878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethyloxy)phenyl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3,4-bis(2-hydroxyethoxy)phenyl]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O5/c1-9(15)10-2-3-11(16-6-4-13)12(8-10)17-7-5-14/h2-3,8,13-14H,4-7H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCGJAKDLYCIJND-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCCO)OCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCCO)OCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.09977361 17 0 0 0 0 0 0 0 1 -1