10851009 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 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 34 2 43 2 44 2 1 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 21 51 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 50 1 1 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 10 5 34 12 38 13 2 1 13 12 14 15 16 42 1 1 16 15 43 17 44 18 2 1 18 17 19 20 48 21 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 10.7942 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 6.4641 7.3301 8.1962 8.1962 9.0622 9.9282 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 5.5981 6.4641 7.3301 7.5762 8.1962 8.8162 9.0622 9.5297 10.3267 11.3312 2.19 -1.31 -2.31 -2.81 -0.81 -2.31 -1.31 -1.31 -0.444 0.19 -0.81 0.69 1.69 2.19 2.19 1.69 2.19 1.69 0.69 2.19 1.69 -2.2023 -2.8926 -3.285 -3.285 -2.8926 -2.2023 -0.69 -1.31 -1.93 -0.134 0.093 -0.754 0.5 -1.3469 -0.5 -0.2731 0.38 2.7269 2.5 1.6531 2.81 1.07 2.81 0.69 0.07 0.69 2.81 1.215 1.215 1.88 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 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 1 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 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000800000E00A080020200000002008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>Z</I>,8<I>E</I>)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6Z,8E)-4,5,9-trideuterio-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+/i6D,9D,12D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPIPGXGPPPQFEQ-OUCZCEHQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.248495814 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]/C(=C\C(=C/C(=C(\[2H])/C(=C/CO)/C)/[2H])\C)/C1=C(CCCC1(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.248495814 21 0 0 0 4 4 0 3 1 -1