disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

C23H23Na2O8P — CID 59522393

About disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (PubChem CID 59522393) has the molecular formula C23H23Na2O8P and a molecular weight of 504.38 g/mol. Its IUPAC name is disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
• PubChem CID: 59522393
• Molecular Formula: C23H23Na2O8P
• Molecular Weight: 504.38 g/mol
• Exact Mass: 504.09
• IUPAC Name: disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
• SMILES: C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C23H25O8P.2Na/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2;;/h1,21H,4,6,8,10,13,16,18-20H2,2H3,(H2,26,27,28);;/q;2*+1/p-2/t21-;;/m1../s1
• InChIKey: VKIIMOYCBMOWED-GHVWMZMZSA-L
• XLogP: -5.31
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	-5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', '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 disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The IUPAC name of disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (CID 59522393) is disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.

What is the SMILES notation for disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The canonical SMILES for disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The InChIKey is VKIIMOYCBMOWED-GHVWMZMZSA-L. The full InChI is InChI=1S/C23H25O8P.2Na/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2;;/h1,21H,4,6,8,10,13,16,18-20H2,2H3,(H2,26,27,28);;/q;2*+1/p-2/t21-;;/m1../s1.

What are the key properties of disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate has a molecular weight of 504.38 g/mol, XLogP of -5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is sourced from PubChem (CID 59522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).