13347581 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 10 18 15 16 15 5 7 8 9 19 9 13 14 11 20 12 21 22 11 12 23 24 26 27 28 15 25 17 29 30 31 32 33 34 35 36 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 19 9 22 6 2 1 6 9 13 14 25 15 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 2.866 5.4641 3.732 2.866 2.866 3.732 3.732 2 3.732 2.866 3.732 2 2.866 4.5981 4.5981 5.4641 6.3301 2 2.3291 4.269 1.4631 4.269 4.269 1.4631 5.135 3.176 2.3291 2.556 5.252 4.8535 6.6401 6.8671 6.0201 1.69 1.4631 2.31 -4.25 3.25 3.25 -1.25 -0.25 1.25 -1.75 -1.75 0.25 -3.25 -2.75 -2.75 1.75 1.75 2.75 4.25 4.75 -4.75 0.06 -1.44 -1.44 -0.06 -3.06 -3.06 1.44 2.2869 2.06 1.2131 4.8326 4.1423 4.2131 5.06 5.2869 -4.2131 -5.06 -5.2869 8 8 8 8 8 8 4 4 7 8 10 10 7 8 11 12 11 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E,4E)-5-(4-methoxyphenyl)-3-methyl-penta-2,4-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E)-5-(4-methoxyphenyl)-3-methylpenta-2,4-dienoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2<I>E</I>,4<I>E</I>)-5-(4-methoxyphenyl)-3-methylpenta-2,4-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E,4E)-5-(4-methoxyphenyl)-3-methylpenta-2,4-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E,4E)-5-(4-methoxyphenyl)-3-methyl-penta-2,4-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E)-5-(4-methoxyphenyl)-3-methyl-penta-2,4-dienoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18O3/c1-4-18-15(16)11-12(2)5-6-13-7-9-14(17-3)10-8-13/h5-11H,4H2,1-3H3/b6-5+,12-11+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VMUKVOQCFHDCTR-HDZHTHRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)C=CC1=CC=C(C=C1)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(\C)/C=C/C1=CC=C(C=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.125594432 18 0 0 0 2 2 0 0 1 -1