sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate

C61H92F6N3NaO24 — CID 157193130

About sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate

sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate (PubChem CID 157193130) has the molecular formula C61H92F6N3NaO24 and a molecular weight of 1389.39 g/mol. Its IUPAC name is sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate.

Molecular Properties

• Compound Name: sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate
• PubChem CID: 157193130
• Molecular Formula: C61H92F6N3NaO24
• Molecular Weight: 1389.39 g/mol
• Exact Mass: 1388.59
• IUPAC Name: sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate
• SMILES: C.C1CCOC1.C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCOCCN1C(=O)C=CC1=O.CC(C)(C)OC(=O)CCOCCO.CCOO.O=C(CCOCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)CCOCCN1C(=O)C=CC1=O.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C15H10F5NO5.C13H19NO5.C9H11NO5.C9H18O4.C7H12O2.C4H8O.C2H6O2.CH3F.CH4.Na.H/c16-10-11(17)13(19)15(14(20)12(10)18)26-9(24)3-5-25-6-4-21-7(22)1-2-8(21)23;1-13(2,3)19-12(17)6-8-18-9-7-14-10(15)4-5-11(14)16;11-7-1-2-8(12)10(7)4-6-15-5-3-9(13)14;1-9(2,3)13-8(11)4-6-12-7-5-10;1-5-6(8)9-7(2,3)4;1-2-4-5-3-1;1-2-4-3;1-2;;;/h1-2H,3-6H2;4-5H,6-9H2,1-3H3;1-2H,3-6H2,(H,13,14);10H,4-7H2,1-3H3;5H,1H2,2-4H3;1-4H2;3H,2H2,1H3;1H3;1H4;;/q;;;;;;;;;+1;-1/i;;;;;;;1D
• InChIKey: AFEOYNIFHALKTL-MXDNDXKOSA-N
• XLogP: 3.55
• TPSA: 350.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate?

The IUPAC name of sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate (CID 157193130) is sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate.

What is the SMILES notation for sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate?

The canonical SMILES for sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate is C.C1CCOC1.C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCOCCN1C(=O)C=CC1=O.CC(C)(C)OC(=O)CCOCCO.CCOO.O=C(CCOCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)CCOCCN1C(=O)C=CC1=O.[2H]CF.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate?

The InChIKey is AFEOYNIFHALKTL-MXDNDXKOSA-N. The full InChI is InChI=1S/C15H10F5NO5.C13H19NO5.C9H11NO5.C9H18O4.C7H12O2.C4H8O.C2H6O2.CH3F.CH4.Na.H/c16-10-11(17)13(19)15(14(20)12(10)18)26-9(24)3-5-25-6-4-21-7(22)1-2-8(21)23;1-13(2,3)19-12(17)6-8-18-9-7-14-10(15)4-5-11(14)16;11-7-1-2-8(12)10(7)4-6-15-5-3-9(13)14;1-9(2,3)13-8(11)4-6-12-7-5-10;1-5-6(8)9-7(2,3)4;1-2-4-5-3-1;1-2-4-3;1-2;;;/h1-2H,3-6H2;4-5H,6-9H2,1-3H3;1-2H,3-6H2,(H,13,14);10H,4-7H2,1-3H3;5H,1H2,2-4H3;1-4H2;3H,2H2,1H3;1H3;1H4;;/q;;;;;;;;;+1;-1/i;;;;;;;1D;;;.

What are the key properties of sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate?

sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate has a molecular weight of 1389.39 g/mol, XLogP of 3.55, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl prop-2-enoate;deuterio(fluoro)methane;3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid;hydride;hydroperoxyethane;methane;oxolane;(2,3,4,5,6-pentafluorophenyl) 3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoate is sourced from PubChem (CID 157193130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).