70271205 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 12 19 17 20 18 42 18 6 7 21 22 8 23 24 9 25 26 10 13 11 27 28 12 14 29 30 31 15 18 32 16 33 17 34 17 35 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 6 10 13 18 32 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 2.866 4.5981 6.3301 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 2 3.732 5.4641 5.4641 3.732 5.4641 4.5981 5.4641 2 5.4641 4.3426 3.9441 3.1215 3.52 2.2554 2.654 3.4766 3.0781 2.31 1.4631 1.69 6.001 6.001 3.1951 6.001 1.69 1.4631 2.31 5.1541 6.001 5.7741 6.3301 -0.5 -3.5 2.5 2.5 2 1 2.5 0.5 3.5 -0.5 4 -1 1 -1 -2 -2 -2.5 2 -1 -4 1.8923 2.5826 1.1077 0.4174 2.6077 1.9174 3.3923 4.0826 4.5369 4.31 3.4631 0.69 -0.69 -2.31 -2.31 -0.4631 -1.31 -1.5369 -4.5369 -4.31 -3.4631 3.12 1 8 8 8 8 8 8 8 10 10 12 14 15 16 13 12 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888000608C80C272284311A80302025C01508B90780E0EC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)oct-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)-2-octenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)oct-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)oct-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)oct-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dimethoxyphenyl)oct-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O4/c1-4-5-6-7-12(10-16(17)18)14-9-8-13(19-2)11-15(14)20-3/h8-11H,4-7H2,1-3H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NIXIMFJFBTURNG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(=CC(=O)O)C1=C(C=C(C=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.15180918 20 0 0 0 1 0 1 0 1 -1