5372477 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 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 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 4 8 9 20 3 1 12 8 39 13 40 14 2 1 14 13 15 16 44 17 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 12.3923 11.5263 6.3301 5.4641 4.5981 3.732 2.866 7.1962 6.3301 2 2.866 8.0622 8.9282 9.7942 9.7942 10.6603 11.5263 13.2583 14.1244 6.8671 5.8626 5.0656 4.1996 4.9966 4.1306 3.3335 2.866 7.5947 6.7976 5.7101 6.3301 6.9501 2.31 1.4631 1.69 2.246 2.866 3.486 8.0622 8.9282 9.1742 9.7942 10.4142 10.6603 12.8598 13.6569 14.4344 14.6613 13.8144 0.44 -1.06 -0.06 0.44 -0.06 0.44 -0.06 0.44 -1.06 0.44 -1.06 -0.06 0.44 -0.06 -1.06 0.44 -0.06 -0.06 0.44 -0.37 0.9149 0.9149 -0.5349 -0.5349 0.9149 0.9149 0.56 0.9149 0.9149 -1.06 -1.68 -1.06 0.9769 0.75 -0.0969 -1.06 -1.68 -1.06 -0.68 1.06 -1.06 -1.68 -1.06 1.06 -0.5349 -0.5349 -0.0969 0.75 0.9769 3 3 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A08002020800000400880220D2080000000020000008080000004808040200210002100000800008A1030080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2<I>E</I>,4<I>E</I>)-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYQGBXGJFWXIPP-UEVLXMDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.224580195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H30O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.224580195 19 1 0 1 2 2 0 0 1 -1