2-Phosphonononan-2-ylphosphonic acid

C₉H₂₂O₆P₂ — CID 141214497

About 2-Phosphonononan-2-ylphosphonic acid

2-Phosphonononan-2-ylphosphonic acid (PubChem CID 141214497) has the molecular formula C₉H₂₂O₆P₂ and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-phosphonononan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: 2-Phosphonononan-2-ylphosphonic acid
• PubChem CID: 141214497
• Molecular Formula: C₉H₂₂O₆P₂
• Molecular Weight: 288.22 g/mol
• Exact Mass: 288.09
• IUPAC Name: 2-phosphonononan-2-ylphosphonic acid
• SMILES: CCCCCCCC(C)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C9H22O6P2/c1-3-4-5-6-7-8-9(2,16(10,11)12)17(13,14)15/h3-8H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
• InChIKey: VBPKBCCVSNBNLR-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.22
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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-Phosphonononan-2-ylphosphonic acid?

The IUPAC name of 2-Phosphonononan-2-ylphosphonic acid (CID 141214497) is 2-phosphonononan-2-ylphosphonic acid.

What is the SMILES notation for 2-Phosphonononan-2-ylphosphonic acid?

The canonical SMILES for 2-Phosphonononan-2-ylphosphonic acid is CCCCCCCC(C)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of 2-Phosphonononan-2-ylphosphonic acid?

The InChIKey is VBPKBCCVSNBNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O6P2/c1-3-4-5-6-7-8-9(2,16(10,11)12)17(13,14)15/h3-8H2,1-2H3,(H2,10,11,12)(H2,13,14,15).

What are the key properties of 2-Phosphonononan-2-ylphosphonic acid?

2-Phosphonononan-2-ylphosphonic acid has a molecular weight of 288.22 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Phosphonononan-2-ylphosphonic acid is sourced from PubChem (CID 141214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141214497 — identifiers, structure, computed properties (public domain)

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