57983846 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 3 5 7 8 4 23 24 6 25 26 9 10 9 27 28 29 30 31 32 33 34 35 11 36 12 37 13 14 38 39 40 15 41 16 42 17 43 18 19 44 45 46 20 47 21 48 22 49 50 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 10 5 36 11 37 12 2 1 12 11 13 14 41 15 2 1 15 14 42 16 43 17 2 1 17 16 18 19 47 20 2 1 20 19 48 21 49 22 2 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 9.0622 3 3 3.866 3.866 4.732 2 2.5 4.732 3.866 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 5.5981 7.3301 7.3301 8.1962 8.1962 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 5.269 3.3291 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 5.9081 5.0611 5.2881 7.8671 6.7932 8.7331 7.6592 5.5 -4 -5 -5.5 -3.5 -5 -4 -3.134 -4 -2.5 -2 -1 -0.5 -0.5 0.5 1 2 2.5 2.5 3.5 4 5 -4.8923 -5.5826 -5.975 -5.975 -5.5826 -4.8923 -3.38 -4 -4.62 -2.824 -2.597 -3.444 -3.69 -2.19 -2.31 0.0369 -0.19 -1.0369 -0.81 0.81 0.69 3.0369 2.81 1.9631 2.19 3.81 3.69 5.31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 549 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881830080000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E,10E)-11-(6,6-dimethyl-1-cyclohexenyl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H28O/c1-18(10-6-8-17-22)11-9-12-19(2)14-15-20-13-5-7-16-21(20,3)4/h6,8-15,17H,5,7,16H2,1-4H3/b8-6+,11-9+,15-14+,18-10+,19-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AEFFDBMUCOVJSY-IMACOWKVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.214015512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H28O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC=CC=O)C=CC=C(C)C=CC1=CCCCC1(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C\C=C\C=O)/C=C/C=C(\C)/C=C/C1=CCCCC1(C)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 2021.05.07 296.214015512 22 0 0 0 5 5 0 0 1 -1