71359526 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 17 19 25 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 55 56 57 58 59 20 21 22 60 23 61 24 25 24 62 63 26 64 65 66 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 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 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8.9282 9.7942 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 7.1962 3.732 7.1962 3.732 8.0622 2.866 8.0622 2.866 8.9282 2 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 10.6603 11.5263 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 4.386 3.9875 6.1181 5.7196 4.8101 5.2087 7.4082 7.8067 3.52 3.1215 6.9841 6.5856 3.9441 4.3426 8.2742 8.6728 2.654 2.2554 7.8501 7.4516 3.0781 3.4766 9.1403 9.5388 1.69 1.4631 2.31 9.2573 10.6603 12.0632 12.0632 11.8363 12.0632 11.2163 4.25 7.75 -1.75 -2.75 -1.25 -3.25 -0.25 -4.25 0.25 -4.75 1.25 -5.75 1.75 -6.25 2.75 -7.25 3.25 -7.75 4.75 5.75 4.25 6.25 4.75 5.75 7.25 7.75 -1.1674 -1.8577 -3.3326 -2.6423 -1.8326 -1.1423 -2.6674 -3.3577 0.3326 -0.3577 -4.8326 -4.1423 -0.3326 0.3577 -4.1674 -4.8577 1.8326 1.1423 -6.3326 -5.6423 1.1674 1.8577 -5.6674 -6.3577 3.3326 2.6423 -7.8326 -7.1423 2.6674 3.3577 -7.2131 -8.06 -8.2869 6.06 3.63 4.44 6.06 7.2131 8.06 8.2869 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A098023206800004008802A05200000208002420000888010608C80C263284351A823920A4C01108A9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexadecoxyphenyl)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexadecoxyphenyl)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexadecoxyphenyl)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexadecoxyphenyl)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexadecoxyphenyl)ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-cetyloxyphenyl)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24-19-17-18-23(21-24)22(2)25/h17-19,21H,3-16,20H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RJYGQYHAJINOFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.302830514 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H40O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.302830514 26 0 0 0 0 0 0 0 1 -1