6438629 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 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 8 39 23 51 23 5 7 10 11 6 24 25 8 26 27 9 12 9 28 13 29 30 31 32 33 34 14 35 36 37 38 15 40 16 17 41 42 43 18 44 19 45 20 46 21 22 47 48 49 23 50 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 8 1 6 9 28 3 1 12 7 35 14 40 15 2 1 15 14 16 17 44 18 2 1 18 17 45 19 46 20 2 1 20 19 21 22 50 23 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 5.5981 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 2.3894 2.788 3.4675 4.2646 4.732 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.5981 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 5.9081 5.0611 5.2881 7.8671 8.1962 -4.75 4.75 4.75 -3.25 -4.25 -4.75 -2.75 -4.25 -3.25 -3.25 -2.384 -1.75 -2.75 -1.25 -0.25 0.25 0.25 1.25 1.75 2.75 3.25 3.25 4.25 -4.1423 -4.8326 -5.225 -5.225 -4.87 -2.63 -3.25 -3.87 -2.074 -1.847 -2.694 -1.44 -3.2869 -2.44 -2.2131 -5.37 -1.56 0.7869 0.56 -0.2869 -0.06 1.56 1.44 3.7869 3.56 2.7131 2.94 5.37 3 8 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000200000000000000000000000001A00000800000E14A08002020800000200880220D2080000000020000008080000004808140200010000500004800008910380C0C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanyl-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGUMXGDKXYTTEY-FRCNGJHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.20384475 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.20384475 23 1 0 1 4 4 0 0 1 -1