70481724 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 17 17 18 18 7 10 12 16 16 5 6 19 20 7 8 11 21 22 9 13 23 12 24 14 25 26 27 28 29 13 30 15 31 32 33 34 35 17 18 36 37 38 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 5.4641 7.1962 6.3301 3.732 4.5981 2.866 5.4641 4.5981 6.3301 6.3301 2 6.3301 5.4641 6.3301 7.1962 7.1962 8.0622 8.0622 4.1306 3.3335 2.4675 3.2646 4.0611 6.8671 6.5422 6.9407 2.31 1.4631 1.69 5.4641 6.1181 5.7196 7.5062 7.7331 6.8862 8.5991 7.5252 8.5991 1.75 -1.25 -2.75 0.75 0.25 0.25 0.75 -0.75 0.25 2.25 0.75 -0.75 -1.25 3.25 3.75 -2.25 -2.75 -3.75 1.225 1.225 -0.2249 -0.2249 -1.06 0.56 1.6674 2.3577 1.2869 1.06 0.2131 -1.87 3.8326 3.1423 3.2131 4.06 4.2869 -2.44 -4.06 -4.06 8 8 8 8 8 8 5 5 7 8 9 12 7 8 9 13 12 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 263 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A88780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-propoxy-4-propyl-phenyl) prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propenoic acid (3-propoxy-4-propylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-propoxy-4-propylphenyl) prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-propoxy-4-propylphenyl) prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-propoxy-4-propyl-phenyl) prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid (3-propoxy-4-propyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O3/c1-4-7-12-8-9-13(18-15(16)6-3)11-14(12)17-10-5-2/h6,8-9,11H,3-5,7,10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WSKDCDQSMPMNLI-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 2021.05.07 248.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=C(C=C1)OC(=O)C=C)OCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=C(C=C1)OC(=O)C=C)OCCC 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 2021.05.07 248.14124450 18 0 0 0 0 0 0 0 1 -1