69653593 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 36 37 38 39 40 41 42 43 8 8 8 6 6 6 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 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 7 36 10 12 18 5 6 20 21 7 22 23 8 24 25 10 26 9 27 28 11 29 30 31 32 33 34 35 13 14 16 37 17 38 16 17 18 39 40 19 41 42 43 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 1 5 10 26 3 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 36 37 38 39 40 41 42 43 5.4641 5.4641 4.5981 3.732 3.732 2.866 4.5981 2.866 2 4.5981 2 5.4641 6.3301 4.5981 5.4641 6.3301 4.5981 5.4641 6.3301 3.9441 4.3426 3.52 3.1215 2.654 2.2554 4.5981 3.0781 3.4766 1.788 1.3894 4.386 3.9875 1.38 2 2.62 5.4641 6.8671 4.0611 6.8671 4.0611 6.6401 6.8671 6.0201 -1.25 0.75 5.25 -2.25 -1.25 -2.75 -0.75 -3.75 -4.25 0.25 -5.25 1.75 2.25 2.25 3.75 3.25 3.25 4.75 5.25 -2.8326 -2.1423 -0.6674 -1.3577 -2.1674 -2.8577 -1.37 -4.3326 -3.6423 -3.6674 -4.3577 0.8326 0.1423 -5.25 -5.87 -5.25 -1.87 1.94 1.94 3.56 3.56 4.7131 5.56 5.7869 3 8 8 8 8 8 8 7 12 12 13 14 15 15 1 13 14 16 17 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008802A05200000208002420000888010608C80D363284351A827920A4C0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-hydroxyoctoxy)phenyl]ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-hydroxyoctoxy)phenyl]ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-hydroxyoctoxy)phenyl]ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-hydroxyoctoxy)phenyl]ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-oxidanyloctoxy)phenyl]ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2-hydroxyoctoxy)phenyl]ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24O3/c1-3-4-5-6-7-15(18)12-19-16-10-8-14(9-11-16)13(2)17/h8-11,15,18H,3-7,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LYNLEMMWXYJDPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.17254462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H24O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(COC1=CC=C(C=C1)C(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(COC1=CC=C(C=C1)C(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.17254462 19 1 0 1 0 0 0 0 1 -1