2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate

C20H44O13P2 — CID 134318658

About 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate

2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate (PubChem CID 134318658) has the molecular formula C20H44O13P2 and a molecular weight of 554.51 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
• PubChem CID: 134318658
• Molecular Formula: C20H44O13P2
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
• SMILES: CCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC(CC)CC
• InChI: InChI=1S/C20H44O13P2/c1-4-7-30-34(21,22)31-18-16-28-14-12-26-10-8-25-9-11-27-13-15-29-17-19-32-35(23,24)33-20(5-2)6-3/h20H,4-19H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: DGGYBJSYUXWZRM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate (CID 134318658) is 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate is CCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC(CC)CC.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate?

The InChIKey is DGGYBJSYUXWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O13P2/c1-4-7-30-34(21,22)31-18-16-28-14-12-26-10-8-25-9-11-27-13-15-29-17-19-32-35(23,24)33-20(5-2)6-3/h20H,4-19H2,1-3H3,(H,21,22)(H,23,24).

What are the key properties of 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate?

2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate has a molecular weight of 554.51 g/mol, XLogP of 2.94, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate is sourced from PubChem (CID 134318658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).