54104726 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 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 49 2 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 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 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 34 12 13 38 3 1 13 12 14 15 16 42 3 1 16 15 43 17 18 44 3 1 18 17 19 20 21 48 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 2 11.5263 12.3923 12.3923 10.6603 11.5263 10.6603 12.0263 11.0263 9.7942 9.7942 8.9282 8.0622 8.0622 7.1962 6.3301 5.4641 4.5981 4.5981 3.732 2.866 13.0029 12.6044 12.6044 13.0029 11.1278 11.9248 12.5632 12.3363 11.4893 11.5632 10.7163 10.4893 9.7942 9.4842 9.2573 10.1042 8.9282 8.6822 8.0622 7.4422 7.1962 6.3301 5.4641 5.2181 4.5981 3.9781 3.732 2.866 0 0.5 -0 -1 -0 -1.5 -1 1.366 1.366 0.5 -1.5 -0 0.5 1.5 0 0.5 0 0.5 1.5 0 0.5 -0.1077 0.5826 -1.5826 -0.8923 -1.975 -1.975 1.056 1.903 1.676 1.676 1.903 1.056 1.12 -0.9631 -1.81 -2.0369 -0.62 1.5 2.12 1.5 -0.62 1.12 -0.62 1.5 2.12 1.5 -0.62 1.12 1 1 1 1 10 13 16 18 12 15 17 20 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 522 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-deuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/i15D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCYCYZXNIZJOKI-RWFJLFJASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.220292258 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)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 2021.05.07 285.220292258 21 0 0 0 4 0 4 1 1 -1