6440878 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 11 11 12 12 9 11 10 24 9 10 6 7 13 14 15 16 10 17 9 18 19 20 12 21 22 23 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 6 13 7 17 10 2 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 2.269 0.5369 1.403 1.403 3.135 4.001 2.269 0.5369 1.403 1.403 3.135 4.001 3.135 4.311 4.538 3.691 2.269 0.8469 0 0.2269 3.135 4.538 4.001 0 1.5 5.62 0 4.12 5.12 5.62 5.62 1.5 1 5.12 1 1.5 4.5 5.0831 5.93 6.1569 6.24 2.0369 1.81 0.9631 0.38 1.19 2.12 5.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000000000000000000000000000001A00000800000800A08002020800000600880020D208000008000000000808000000400004000001000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enoic acid;vinyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid ethenyl ester;(E)-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enoic acid;ethenyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enoic acid;ethenyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enoic acid;ethenyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid vinyl ester;crotonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C4H6O2/c1-3-6-4(2)5;1-2-3-4(5)6/h3H,1H2,2H3;2-3H,1H3,(H,5,6)/b;3-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VSKCCZIUZNTICH-ZPYUXNTASA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=CC(=O)O.CC(=O)OC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/C(=O)O.CC(=O)OC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.07355886 12 0 0 0 1 1 0 0 2 -1