54687098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 4 8 7 19 8 5 10 11 12 13 14 7 8 15 9 16 17 18 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 6 8 15 7 9 2 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.001 2.5369 5.135 6.8671 7.7331 4.269 3.403 5.135 3.403 7.2656 6.4685 7.4231 8.27 8.0431 4.269 4.023 3.403 2.783 2 -0.44 -0.44 1.06 0.06 -0.44 -0.44 0.06 0.06 1.06 0.5349 0.5349 -0.9769 -0.75 0.0969 -1.06 1.06 1.68 1.06 -0.13 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 ethyl (E)-3-hydroxybut-2-enoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 (E)-3-hydroxy-2-butenoic acid ethyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 ethyl (E)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 ethyl (E)-3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 (E)-3-hydroxybut-2-enoic acid ethyl ester InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4+ InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 ROBJRQHNPKJRFH-SNAWJCMRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 130.062994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C6H10O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 130.1418 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CCOC(=O)C=C(C)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 CCOC(=O)/C=C(\C)/O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 130.062994 9 0 0 0 1 1 0 0 1 5