103492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 4 8 8 4 5 11 12 6 13 7 14 15 16 17 18 19 20 21 9 10 22 23 24 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 3 6 13 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 5.4641 6.3301 3.732 4.5981 2.866 4.5981 2 6.3301 7.1962 8.0622 4.1306 3.3335 4.5981 2.4675 3.2646 3.9781 4.5981 5.2181 2.31 1.4631 1.69 7.1962 8.0622 8.5991 0.75 -0.75 0.75 0.25 0.25 -0.75 0.75 0.25 0.75 0.25 1.225 1.225 1.1 -0.2249 -0.2249 -0.75 -1.37 -0.75 1.2869 1.06 0.2131 1.37 -0.37 0.56 3 4 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 118 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000000000000000000000000000001A00000000000814A08002020800000400880020D208000000000000000800000000400004020020000200000400000020800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methylbutyl prop-2-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propenoic acid pentan-2-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-2-yl prop-2-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentan-2-yl prop-2-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acrylic acid 1-methylbutyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h5,7H,2,4,6H2,1,3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RNGPDYJPLDLVJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 142.09938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H14O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 142.19556 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC(C)OC(=O)C=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC(C)OC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 142.09938 10 1 0 1 0 0 0 0 1 1