57042763 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 8 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 2 2 2 2 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 17 17 18 18 19 19 19 20 20 21 21 3 4 10 22 5 23 24 7 25 26 6 27 28 8 29 30 9 31 32 12 13 33 11 34 35 36 37 38 14 15 39 16 40 41 42 43 44 45 46 47 48 49 50 17 51 18 52 19 20 53 54 55 21 56 57 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 2 1 1 1 1 2 1 1 1 1 1 1 2 3 4 10 22 3 1 8 6 12 13 33 3 1 16 12 51 17 18 52 3 1 18 17 19 20 21 56 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2 11.5263 10.6603 12.3923 9.7942 8.9282 13.2583 8.0622 14.1244 11.5263 14.9904 7.1962 8.0622 15.8564 14.9904 6.3301 5.4641 4.5981 4.5981 3.732 2.866 12.0632 11.0588 10.2617 12.7908 11.9938 9.3957 10.1928 9.3267 8.5297 12.8598 13.6569 7.5252 14.5229 13.7258 10.9063 11.5263 12.1463 15.5273 7.5947 6.7976 7.4422 8.0622 8.6822 16.1664 16.3933 15.5464 14.3704 14.9904 15.6104 6.3301 5.4641 3.9781 4.5981 5.2181 3.732 2.866 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.25 0.75 -0.75 0.25 0.75 -0.75 0.75 -0.75 0.25 0.75 0.25 -0.75 0.75 0.25 -0.06 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 -0.06 1.225 1.225 -0.75 -1.37 -0.75 -0.06 1.225 1.225 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 -0.75 -1.37 -0.75 -0.37 1.37 -0.75 -1.37 -0.75 1.37 -0.37 3 3 1 1 2 8 16 18 10 13 17 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 312 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0782000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020200000000008802285280000000002000000808000000480800020001000000000080000881030080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7,11,15-tetramethylhexadeca-2,4-dienal InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h8,14-19H,6-7,9-13H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VHWZONFHOKKFAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.276615768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H36O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCCC(C)CCCC(C)CC=CC(=CC=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCCC(C)CCCC(C)CC=CC(=CC=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.276615768 21 2 0 2 2 0 2 0 1 -1