2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate

C20H40O13P2 — CID 176740779

About 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate

2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate (PubChem CID 176740779) has the molecular formula C20H40O13P2 and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate
• PubChem CID: 176740779
• Molecular Formula: C20H40O13P2
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate
• SMILES: C#CCCCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCC
• InChI: InChI=1S/C20H40O13P2/c1-3-5-6-7-8-31-35(23,24)33-20-18-29-16-14-27-12-10-25-9-11-26-13-15-28-17-19-32-34(21,22)30-4-2/h1H,4-20H2,2H3,(H,21,22)(H,23,24)
• InChIKey: CMBYOCGUVILSBY-UHFFFAOYSA-N
• XLogP: 2.16
• 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	550.48
LogP ≤ 5	2.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate (CID 176740779) is 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate is C#CCCCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCC.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate?

The InChIKey is CMBYOCGUVILSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O13P2/c1-3-5-6-7-8-31-35(23,24)33-20-18-29-16-14-27-12-10-25-9-11-26-13-15-28-17-19-32-34(21,22)30-4-2/h1H,4-20H2,2H3,(H,21,22)(H,23,24).

What are the key properties of 2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate?

2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate has a molecular weight of 550.48 g/mol, XLogP of 2.16, 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-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate is sourced from PubChem (CID 176740779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).