53861576 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 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 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 52 3 4 7 8 5 23 24 6 10 9 25 26 9 11 27 28 29 30 31 32 12 13 33 34 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 50 51 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 4 33 13 14 39 3 1 14 13 15 16 17 43 3 1 17 16 44 18 19 45 3 1 19 18 20 21 22 49 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 50 51 52 8.1962 3 3 3.866 3.866 4.732 2 2.5 4.732 3.866 5.5981 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 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.5981 6.135 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 4.44 -3.56 -4.56 -3.06 -5.06 -3.56 -3.56 -2.694 -4.56 -2.06 -3.06 -5.06 -1.56 -0.56 -0.06 -0.06 0.94 1.44 2.44 2.94 2.94 3.94 -4.4523 -5.1426 -5.535 -5.535 -2.94 -3.56 -4.18 -2.384 -2.157 -3.004 -1.75 -3.5969 -2.75 -2.5231 -5.68 -4.75 -1.87 0.4769 0.25 -0.5969 -0.37 1.25 1.13 3.4769 3.25 2.4031 2.63 4.5226 3.8323 5.06 1 1 1 1 10 14 17 19 13 16 18 21 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 563 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 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-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 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,22H,3,12,14-15H2,1-2,4-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GWVGLADWAFGLOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.229665576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1=C)(C)C)C=CC(=CC=CC(=CCO)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1=C)(C)C)C=CC(=CC=CC(=CCO)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 2021.05.07 298.229665576 22 0 0 0 4 0 4 0 1 -1