68773251 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 10 17 10 4 5 18 19 6 20 21 7 22 23 24 25 26 8 27 10 28 11 12 13 14 29 15 30 17 31 16 32 16 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 7 5 27 8 10 28 3 1 13 9 31 17 1 35 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 3.732 5.4641 6.3301 6.3301 5.4641 7.1962 5.4641 4.5981 2.866 4.5981 2 3.732 2.866 2 3.732 2.866 3.732 6.5422 6.9407 6.1181 5.7196 5.252 4.8535 7.5062 7.7331 6.8862 6.001 4.0611 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 -0.25 -0.25 3.25 4.25 2.75 4.75 1.75 1.25 -2.75 0.25 -3.25 -3.25 -1.75 -4.25 -4.25 -4.75 -1.25 2.6674 3.3577 4.8326 4.1423 3.3326 2.6423 4.2131 5.06 5.2869 1.44 1.56 -2.94 -2.94 -1.44 -4.56 -4.56 -5.37 -1.56 1 8 8 8 8 1 8 8 7 9 9 11 12 13 14 15 8 11 12 14 15 17 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A09802320880000400880220D208000208002020000888000000C808242280311080300020800008A9870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 styryl hept-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-heptenoic acid 2-phenylethenyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl hept-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl hept-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl hept-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hept-2-enoic acid styryl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-13H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DHGSHPGCMWNNGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC=CC(=O)OC=CC1=CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC=CC(=O)OC=CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.130679813 17 0 0 0 2 0 2 0 1 -1