32742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 6 6 7 7 7 8 8 5 14 5 4 5 9 10 6 11 12 13 8 15 16 17 18 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.5369 1.403 2.269 3.135 1.403 4.001 1.769 2.769 2.6675 1.8705 3.135 4.538 4.001 0 1.459 1.459 3.079 3.079 1.5 0 1.5 1 1 1.5 4.6569 4.6569 1.975 1.975 0.38 1.19 2.12 1.19 5.1939 4.12 4.12 5.1939 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 65.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000002000000800010000080000000001000040000040000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 but-3-enoic acid;ethylene IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 3-butenoic acid;ethene IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 but-3-enoic acid;ethene IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 but-3-enoic acid;ethene IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 but-3-enoic acid;ethylene InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H6O2.C2H4/c1-2-3-4(5)6;1-2/h2H,1,3H2,(H,5,6);1-2H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 DQXBYHZEEUGOBF-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114.1424 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C=C.C=CCC(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C=C.C=CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114.06808 8 0 0 0 0 0 0 0 2 1