94403 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 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 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 15 18 18 5 8 20 21 6 7 22 23 7 10 9 24 25 26 11 27 28 12 13 29 30 31 14 32 34 35 36 15 33 16 17 37 38 39 40 41 42 43 44 19 45 46 47 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 10 7 4 26 3 1 9 6 12 13 15 33 3 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 3.732 2.866 10.6603 8.0622 9.7942 7.1962 8.9282 11.5263 6.3301 9.7942 12.3923 6.3301 5.4641 13.2583 4.5981 14.1244 13.2583 2.866 2 11.0588 10.2617 7.6636 8.4607 7.5947 6.7976 8.9282 11.1278 11.9248 9.1742 9.7942 10.4142 12.3923 5.4641 5.7101 6.3301 6.9501 4.1996 4.9966 14.4344 14.6613 13.8144 12.6383 13.2583 13.8783 2.31 1.4631 1.69 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 -0.75 0.75 -0.75 0.75 0.25 0.25 0.75 -0.75 0.25 0.75 1.225 1.225 -0.2249 -0.2249 1.225 1.225 1.37 -0.2249 -0.2249 -0.75 -1.37 -0.75 1.37 1.37 -0.75 -1.37 -0.75 -0.2249 -0.2249 0.2131 1.06 1.2869 -0.75 -1.37 -0.75 1.2869 1.06 0.2131 1 1 5 9 7 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 356 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000000000C00A08002020800000400880220D208000000002000000008000000080004020021000210000080000820020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7,11-trimethyldodeca-2,6,10-trienyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 3,7,11-trimethyldodeca-2,6,10-trienyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7,11-trimethyldodeca-2,6,10-trienyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7,11-trimethyldodeca-2,6,10-trienyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7,11-trimethyldodeca-2,6,10-trienyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 3,7,11-trimethyldodeca-2,6,10-trienyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGIGZINMAOQWLX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.208930132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H28O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCCC(=CCOC(=O)C)C)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 2021.10.14 264.208930132 19 0 0 0 2 0 2 0 1 -1