58587656 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 92 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 1 1 2 22 -1 23 -1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 23 23 23 22 23 22 4 6 9 10 5 24 25 7 26 27 8 11 8 28 29 12 30 31 32 33 34 35 13 36 37 38 39 14 40 15 16 41 42 43 17 44 18 45 19 46 20 21 47 48 49 22 50 51 52 53 6 6 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 1 1 11 6 36 13 40 14 2 1 14 13 15 16 44 17 2 1 17 16 45 18 46 19 2 1 19 18 20 21 50 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 51 52 53 8.1962 6.4641 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 5.5981 7.3301 7.3301 8.1962 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 5.9081 5.0611 5.2881 7.8671 8.1962 8.8162 7.5762 3.94 3.94 -4.06 -5.06 -5.56 -3.56 -5.06 -4.06 -4.06 -3.194 -2.56 -3.56 -2.06 -1.06 -0.56 -0.56 0.44 0.94 1.94 2.44 2.44 3.44 4.94 -4.9523 -5.6426 -6.035 -6.035 -5.6426 -4.9523 -3.44 -4.06 -4.68 -2.884 -2.657 -3.504 -2.25 -4.0969 -3.25 -3.0231 -2.37 -0.0231 -0.25 -1.0969 -0.87 0.75 0.63 2.9769 2.75 1.9031 2.13 5.56 4.94 4.94 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 528 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000002000000000000000200000000000000000000000001A00000000000E008080000200000000008802205200000000002000000808000000480800020001000000000080000881030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+) IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenone;uranium(2+) IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+) IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+) IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+) IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one;uranium(2+) InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H27O.CH3.U/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;;/h6,8-9,11-13H,7,10,14H2,1-5H3;1H3;/q2*-1;+2/b9-6+,12-11+,16-8+,17-13+;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPKSEEADZUNBCT-JUIHMFJESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.28045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30OU Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C[C-]=O)C)C.[U+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/[C-]=O)/C)/C.[U+2] 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 2021.05.07 536.28045 23 0 0 0 4 4 0 0 3 -1