6658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 6 6 7 7 7 5 7 5 4 5 6 8 9 10 11 12 13 14 15 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.866 3.732 4.5981 5.4641 3.732 4.5981 2 5.1541 6.001 5.7741 5.135 4.0611 1.69 1.4631 2.31 0.25 -1.25 0.25 -0.25 -0.25 1.25 -0.25 -0.7869 -0.56 0.2869 1.56 1.56 0.2869 -0.56 -0.7869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 94.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000C00808002020800000400880200D208000000000000000000010000400004000021000000000000000020800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-methyl-2-propenoic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-methylacrylic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 VVQNEPGJFQJSBK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 100.052429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H8O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 100.11582 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=C)C(=O)OC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 100.052429 7 0 0 0 0 0 0 0 1 1