15983989 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 61 62 63 64 65 66 67 68 8 8 7 6 6 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 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 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 22 23 23 24 24 25 25 25 26 26 26 27 27 24 67 27 68 21 25 26 5 7 10 11 6 28 29 8 30 31 9 12 9 32 33 13 34 35 36 37 38 39 14 40 41 42 43 15 44 16 17 45 46 47 18 48 19 49 20 50 22 23 24 51 52 53 54 55 27 58 56 57 59 60 61 62 63 64 65 66 1 1 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 1 1 1 1 1 1 1 1 1 1 1 12 7 40 14 44 15 2 1 15 14 16 17 48 18 2 1 18 17 49 19 50 20 2 1 20 19 22 23 58 27 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 61 62 63 64 65 66 67 68 12.8172 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 11.0851 4.2181 5.9501 11.9512 9.3531 10.2191 5.9501 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 11.4837 10.6866 4.5281 3.6811 3.9081 11.5526 12.3497 6.4871 9.6631 8.8162 9.0431 9.5991 10.2191 10.8391 5.7381 5.3396 13.3541 6.8162 6.089 9.975 5.589 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 6.089 8.475 8.475 5.589 6.089 4.589 9.475 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 6.564 6.564 9.0119 8.785 7.938 5.1141 5.1141 8.1649 6.6259 6.399 5.5521 4.589 3.969 4.589 10.0576 9.3673 5.779 10.5949 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3000000000000000000000000000000000000000200000000000000000000000001E00000800000E00E180060200030002008002204200000000002000000808000800080A14020001000010000080001890030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dimethylamino)ethanol;(2E,4E,6E,8E)-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 2-(dimethylamino)ethanol;(2E,4E,6E,8E)-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-(dimethylamino)ethanol;(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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dimethylamino)ethanol;(2E,4E,6E,8E)-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 2-(dimethylamino)ethanol;(2E,4E,6E,8E)-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 2-(dimethylamino)ethanol;(2E,4E,6E,8E)-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.C4H11NO/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-5(2)3-4-6/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;6H,3-4H2,1-2H3/b9-6+,12-11+,16-8+,17-13+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCJDZKTUNBFNJX-FUTAMACOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.313729551 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H41NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.6 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.CN(C)CCO 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.CN(C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.313729551 27 0 0 0 4 4 0 0 2 -1