5355863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 9 10 18 13 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 25 26 27 3.732 4.5981 2.866 3.232 4.232 8.0622 7.1962 5.4641 5.4641 6.3301 2 3.732 7.1962 8.9282 4.8441 5.4641 6.0841 6.3301 2.31 1.4631 1.69 4.269 4.042 3.1951 8.6182 9.4651 9.2382 -0.366 0.134 -0.866 0.5 -1.232 0.134 -1.366 -0.366 -1.366 0.134 -0.366 1.366 -0.366 -0.366 -1.366 -1.986 -1.366 0.754 0.1709 -0.056 -0.903 1.056 1.903 1.676 -0.903 -0.676 0.1709 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A00000020000804808002020800000510884020D208800000000020000008000000400004000021000010000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-dimethoxyphosphoryloxy-2-butenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-3-dimethoxyphosphoryloxybut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-dimethoxyphosphoryloxybut-2-enoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEPDYQSQVLXLEU-AATRIKPKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.04497513 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC(=O)OC)OP(=O)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C(=O)OC)/OP(=O)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.04497513 14 0 0 0 1 1 0 0 1 -1