1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen

C66H114N2O9 — CID 157190798

About 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen

1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen (PubChem CID 157190798) has the molecular formula C66H114N2O9 and a molecular weight of 1079.64 g/mol. Its IUPAC name is 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen.

Molecular Properties

• Compound Name: 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen
• PubChem CID: 157190798
• Molecular Formula: C66H114N2O9
• Molecular Weight: 1079.64 g/mol
• Exact Mass: 1078.85
• IUPAC Name: 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(COC(=O)CCC(=O)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CC)c(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C66H26N2O9.44H2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-50-73-58-47-46-57(60(52-58)74-51-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)55-75-63(69)48-49-64(70)77-61-53-62(76-59(61)7-3)68-54-56(4)65(71)67-66(68)72;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,46-47,52,54,59,61-62H,7,48-49,53,55H2,3-4H3,(H,67,71,72);44*1H
• InChIKey: APRDZFXDXRWMII-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.64
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen?

The IUPAC name of 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen (CID 157190798) is 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen.

What is the SMILES notation for 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen?

The canonical SMILES for 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(COC(=O)CCC(=O)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CC)c(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen?

The InChIKey is APRDZFXDXRWMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H26N2O9.44H2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-50-73-58-47-46-57(60(52-58)74-51-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)55-75-63(69)48-49-64(70)77-61-53-62(76-59(61)7-3)68-54-56(4)65(71)67-66(68)72;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,46-47,52,54,59,61-62H,7,48-49,53,55H2,3-4H3,(H,67,71,72);44*1H.

What are the key properties of 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen?

1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen has a molecular weight of 1079.64 g/mol, XLogP of 12.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen is sourced from PubChem (CID 157190798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).