7294 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 3 4 4 7 8 9 5 6 10 11 12 1 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 4.5981 3.732 5.4641 3.732 2.866 2 5.1541 6.001 5.7741 2.866 1.4631 2 0.75 -0.75 0.25 0.25 0.75 0.25 -0.2869 -0.06 0.7869 1.37 0.56 -0.37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.9 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000000000800808002020800000400880020D208000000000000000800000000400004000020000000000000000020800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BAPJBEWLBFYGME-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C=C 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 86.036779430 6 0 0 0 0 0 0 0 1 -1