2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid

C₁₄H₂₃O₁₀P — CID 174984234

About 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid

2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid (PubChem CID 174984234) has the molecular formula C₁₄H₂₃O₁₀P and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
• PubChem CID: 174984234
• Molecular Formula: C₁₄H₂₃O₁₀P
• Molecular Weight: 382.30 g/mol
• Exact Mass: 382.10
• IUPAC Name: 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
• SMILES: CC(=O)CC(=O)OCC(C)COCCP(=O)(O)OOC(=O)CC(C)=O
• InChI: InChI=1S/C14H23O10P/c1-10(9-22-13(17)6-11(2)15)8-21-4-5-25(19,20)24-23-14(18)7-12(3)16/h10H,4-9H2,1-3H3,(H,19,20)
• InChIKey: RXFKCHNULABFSD-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.30
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?

The IUPAC name of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid (CID 174984234) is 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid.

What is the SMILES notation for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?

The canonical SMILES for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid is CC(=O)CC(=O)OCC(C)COCCP(=O)(O)OOC(=O)CC(C)=O.

What is the InChIKey of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?

The InChIKey is RXFKCHNULABFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O10P/c1-10(9-22-13(17)6-11(2)15)8-21-4-5-25(19,20)24-23-14(18)7-12(3)16/h10H,4-9H2,1-3H3,(H,19,20).

What are the key properties of 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid?

2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid has a molecular weight of 382.30 g/mol, XLogP of 0.80, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid is sourced from PubChem (CID 174984234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174984234 — identifiers, structure, computed properties (public domain)

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