19816318 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 55 56 57 58 59 60 8 8 6 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 1 1 1 1 2 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 22 22 23 23 23 24 24 24 22 54 23 24 4 6 9 10 5 25 26 7 27 28 8 11 8 29 30 12 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 55 56 57 58 59 60 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 1 1 1 1 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 55 56 57 58 59 60 6.8162 10.2191 1.62 1.62 2.486 2.486 3.352 3.352 0.62 1.12 2.486 4.2181 3.352 3.352 2.486 4.2181 4.2181 5.0841 5.0841 4.2181 5.9501 5.9501 11.0851 9.3531 1.0094 1.408 2.0875 2.8846 3.5641 3.9626 0.62 0 0.62 1.6569 0.81 0.5831 1.9491 4.5281 4.755 3.9081 3.889 2.796 1.9491 2.176 4.755 3.6811 5.621 4.5281 3.6811 3.9081 6.4871 5.7381 5.3396 6.8162 11.3951 11.6221 10.7751 9.6631 8.8162 9.0431 9.975 4.7975 1.975 0.9749 0.4749 2.475 0.9749 1.975 1.975 2.841 3.475 2.475 3.975 4.975 5.475 5.475 6.475 6.975 7.975 8.475 8.475 9.475 5.2975 5.2975 1.0826 0.3923 0 0 0.3923 1.0826 2.595 1.975 1.355 3.151 3.3779 2.531 3.785 1.938 2.7849 3.0119 3.665 6.0119 5.785 4.938 5.165 6.785 6.665 9.0119 8.785 7.938 8.1649 10.0576 9.3673 10.5949 4.7605 5.6075 5.8344 5.8344 5.6075 4.7605 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371F0783000000000000000000000000000000000000000200000000000000000000000001A00000800000E00A080020200000006008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;methoxymethane 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-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;methoxymethane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O.C2H6O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-3-2/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-2H3/b9-6+,12-11+,16-8+,17-13+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNCRLPJQKMLZDS-FUTAMACOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.271530387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H36O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.5 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.COC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.COC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.271530387 24 0 0 0 4 4 0 0 2 -1