[2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate

C60H104NO8P — CID 20619146

About [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate

[2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate (PubChem CID 20619146) has the molecular formula C60H104NO8P and a molecular weight of 998.46 g/mol. Its IUPAC name is [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate.

Molecular Properties

• Compound Name: [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate
• PubChem CID: 20619146
• Molecular Formula: C60H104NO8P
• Molecular Weight: 998.46 g/mol
• Exact Mass: 997.75
• IUPAC Name: [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate
• SMILES: CCCCCCCCCCCCCCCCC#CC#CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC#CC#CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61-3)69-60(63)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h58,61H,4-33,42-57H2,1-3H3,(H,64,65)
• InChIKey: ASVWDWLWGGNZCS-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.46
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate?

The IUPAC name of [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate (CID 20619146) is [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate.

What is the SMILES notation for [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate?

The canonical SMILES for [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate is CCCCCCCCCCCCCCCCC#CC#CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC#CC#CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate?

The InChIKey is ASVWDWLWGGNZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H104NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61-3)69-60(63)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h58,61H,4-33,42-57H2,1-3H3,(H,64,65).

What are the key properties of [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate?

[2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate has a molecular weight of 998.46 g/mol, XLogP of 16.23, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptacosa-8,10-diynoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] heptacosa-8,10-diynoate is sourced from PubChem (CID 20619146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).