5281162 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 14 14 14 12 13 13 4 5 15 16 6 17 18 7 19 20 8 21 22 23 24 25 9 26 10 27 11 28 13 29 14 30 31 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 6 26 9 10 27 1 1 10 9 28 11 29 13 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 3.732 4.5981 8.9282 8.9282 9.7942 8.0622 9.7942 8.0622 7.1962 6.3301 5.4641 2.866 4.5981 2 8.3176 8.7162 9.5388 9.1403 10.4048 10.0063 7.4516 7.8501 9.1742 9.7942 10.4142 8.5991 7.1962 6.3301 5.4641 2.4675 3.2646 2.31 1.4631 1.69 1.94 0.44 -1.06 -0.06 -1.56 0.44 -2.56 1.44 1.94 1.44 1.94 1.44 1.44 1.94 -0.9523 -1.6426 -0.1677 0.5226 -1.6677 -0.9774 0.5477 -0.1426 -2.56 -3.18 -2.56 1.75 2.56 0.82 2.56 0.9651 0.9651 2.4769 2.25 1.4031 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000800A08002020800000400880020D2080000000020000008080000004808040200210002100000800008A1830000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4Z)-deca-2,4-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4Z)-deca-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>Z</I>)-deca-2,4-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4Z)-deca-2,4-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (2E,4Z)-deca-2,4-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4Z)-deca-2,4-dienoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPCRGEVPIBLWAY-QNRZBPGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CC=CC(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C=C\C(=O)OCC 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 2021.10.14 196.146329876 14 0 0 0 2 2 0 0 1 -1