5366546 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 7 14 19 20 19 5 6 23 24 7 25 26 8 27 28 10 11 9 12 29 13 30 31 32 33 34 35 36 37 38 39 40 15 41 42 43 44 16 45 17 18 46 47 48 19 49 21 22 50 51 52 53 54 55 56 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 9 12 29 3 1 13 9 41 15 45 16 2 1 16 15 17 18 49 19 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 2.866 13.2583 12.3923 5.4641 4.5981 6.3301 3.732 7.1962 8.0622 3.232 4.232 7.1962 8.9282 2 9.7942 10.6603 10.6603 11.5263 12.3923 14.1244 14.9904 14.1244 5.0656 5.8626 4.9966 4.1996 6.7287 5.9316 6.46 8.4607 7.6636 3.769 2.922 2.6951 3.6951 4.542 4.769 6.5762 7.1962 7.8162 8.9282 2.31 1.4631 1.69 9.7942 10.0403 10.6603 11.2803 11.5263 13.5874 15.3004 15.5273 14.6804 13.5044 14.1244 14.7444 -0.56 0.44 -1.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.806 -0.926 -1.06 -0.06 -0.06 0.44 -0.06 -1.06 0.44 -0.06 -0.06 0.44 -1.06 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.485 0.9149 0.9149 1.116 1.343 0.496 -1.236 -1.463 -0.616 -1.06 -1.68 -1.06 -0.68 0.4769 0.25 -0.5969 1.06 -1.06 -1.68 -1.06 1.06 -0.37 -0.0969 0.75 0.9769 -1.06 -1.68 -1.06 3 8 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000D54A08002020800000400880220D2080000000020000008080000004808040200210002100004800008A10380C0F00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2<I>E</I>,4<I>E</I>)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFGXHKASABOEEW-LDRANXPESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.25079494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H34O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.25079494 22 1 0 1 2 2 0 0 1 3