21259679 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 41 101 42 102 5 9 15 16 6 10 17 18 7 43 44 8 45 46 11 47 48 12 49 50 13 19 14 20 13 51 52 14 53 54 21 22 55 56 57 58 59 60 61 62 63 64 65 66 23 67 24 68 69 70 71 72 73 74 25 75 26 76 27 29 28 30 77 78 79 80 81 82 31 83 32 84 33 85 34 86 35 87 36 88 37 39 38 40 89 90 91 92 93 94 41 95 42 96 97 98 99 100 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 9 67 23 75 25 2 1 20 10 68 24 76 26 2 1 25 23 27 29 83 31 2 1 26 24 28 30 84 32 2 1 31 29 85 33 87 35 2 1 32 30 86 34 88 36 2 1 35 33 37 39 95 41 2 1 36 34 38 40 96 42 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 15.6323 6.8162 10.4362 1.62 10.4362 1.62 11.3022 2.486 11.3022 2.486 12.1682 3.352 12.1682 3.352 9.4362 9.9362 0.62 1.12 11.3022 2.486 13.0342 4.2181 12.1682 3.352 12.1682 3.352 11.3022 2.486 13.0342 4.2181 13.0342 4.2181 13.9003 5.0841 13.9003 5.0841 13.0342 4.2181 14.7663 5.9501 14.7663 5.9501 9.8256 10.2241 1.0094 1.408 10.9036 11.7007 2.0875 2.8846 12.3803 12.7788 3.5641 3.9626 9.4362 8.8162 9.4362 10.4731 9.6262 9.3992 0.62 0 0.62 1.6569 0.81 0.5831 10.7652 1.9491 13.3442 13.5712 12.7242 4.5281 4.755 3.9081 12.7051 3.889 11.6122 10.7652 10.9922 2.796 1.9491 2.176 13.5712 4.755 12.4973 3.6811 14.4372 5.621 13.3442 12.4973 12.7242 4.5281 3.6811 3.9081 15.3032 6.4871 14.5542 14.1557 5.7381 5.3396 15.6323 6.8162 9.975 9.975 1.975 1.975 0.9749 0.9749 0.4749 0.4749 2.475 2.475 0.9749 0.9749 1.975 1.975 1.975 2.841 1.975 2.841 3.475 3.475 2.475 2.475 3.975 3.975 4.975 4.975 5.475 5.475 5.475 5.475 6.475 6.475 6.975 6.975 7.975 7.975 8.475 8.475 8.475 8.475 9.475 9.475 1.0826 0.3923 1.0826 0.3923 0 0 0 0 0.3923 1.0826 0.3923 1.0826 2.595 1.975 1.355 3.151 3.3779 2.531 2.595 1.975 1.355 3.151 3.3779 2.531 3.785 3.785 1.938 2.7849 3.0119 1.938 2.7849 3.0119 3.665 3.665 6.0119 5.785 4.938 6.0119 5.785 4.938 5.165 5.165 6.785 6.785 6.665 6.665 9.0119 8.785 7.938 9.0119 8.785 7.938 8.1649 8.1649 10.0576 9.3673 10.0576 9.3673 10.5949 10.5949 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000800000E00A080020200000002008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C20H30O/c2*1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h2*6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b2*9-6+,12-11+,16-8+,17-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GEELBLIWENBERU-VICNBPOCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.45933115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H60O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.9 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.CC1=C(C(CCC1)(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/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.45933115 42 0 0 0 8 8 0 0 2 -1