60034208 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 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 22 22 22 54 3 6 8 9 4 23 24 5 10 25 7 26 27 7 11 12 28 29 30 31 32 33 34 35 36 13 37 38 39 40 14 41 15 16 42 43 44 17 45 18 46 19 47 20 21 48 49 50 22 51 52 53 1 1 1 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 4 3 5 10 25 1 1 11 6 37 13 41 14 2 1 14 13 15 16 45 17 2 1 17 16 46 18 47 19 2 1 19 18 20 21 51 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 54 8.1962 3 3 3.866 4.732 3.866 4.732 2 2.5 3.866 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 5.5981 7.3301 7.3301 2.3894 2.788 4.403 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.246 3.866 4.486 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 7.1181 6.7196 8.1962 4.94 -3.06 -4.06 -4.56 -4.06 -2.56 -3.06 -3.06 -2.194 -5.56 -1.56 -2.56 -1.06 -0.06 0.44 0.44 1.44 1.94 2.94 3.44 3.44 4.44 -3.9523 -4.6426 -4.87 -4.6426 -3.9523 -2.44 -3.06 -3.68 -1.884 -1.657 -2.504 -5.56 -6.18 -5.56 -1.25 -3.0969 -2.25 -2.0231 -1.37 0.9769 0.75 -0.0969 0.13 1.75 1.63 3.9769 3.75 2.9031 3.13 5.0226 4.3323 5.56 5 4 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 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 00000371F0782000000000000000000000000000000000000000200000000000000000000000001A00000800000F00A080020200000002008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-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,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethyl-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>E</I>,8<I>E</I>)-3,7-dimethyl-9-[(4<I>R</I>)-2,4,6,6-tetramethylcyclohexen-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,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-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,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-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,6E,8E)-3,7-dimethyl-9-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]nona-2,4,6,8-tetraen-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H32O/c1-16(8-7-9-17(2)12-13-22)10-11-20-19(4)14-18(3)15-21(20,5)6/h7-12,18,22H,13-15H2,1-6H3/b9-7+,11-10+,16-8+,17-12+/t18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LUNBHKKJJLGJQJ-NALVMBCJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.245315640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H32O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CCO)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/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 2021.05.07 300.245315640 22 1 1 0 4 4 0 0 1 -1