1-di(propan-2-yloxy)phosphorylbutan-1-one

C₁₀H₂₁O₄P — CID 15685101

About 1-di(propan-2-yloxy)phosphorylbutan-1-one

1-di(propan-2-yloxy)phosphorylbutan-1-one (PubChem CID 15685101) has the molecular formula C₁₀H₂₁O₄P and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphorylbutan-1-one.

Molecular Properties

• Compound Name: 1-di(propan-2-yloxy)phosphorylbutan-1-one
• PubChem CID: 15685101
• Molecular Formula: C₁₀H₂₁O₄P
• Molecular Weight: 236.25 g/mol
• Exact Mass: 236.12
• IUPAC Name: 1-di(propan-2-yloxy)phosphorylbutan-1-one
• SMILES: CCCC(=O)P(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C10H21O4P/c1-6-7-10(11)15(12,13-8(2)3)14-9(4)5/h8-9H,6-7H2,1-5H3
• InChIKey: FNIJZCGFBWHBGI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.25
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphorylbutan-1-one?

The IUPAC name of 1-di(propan-2-yloxy)phosphorylbutan-1-one (CID 15685101) is 1-di(propan-2-yloxy)phosphorylbutan-1-one.

What is the SMILES notation for 1-di(propan-2-yloxy)phosphorylbutan-1-one?

The canonical SMILES for 1-di(propan-2-yloxy)phosphorylbutan-1-one is CCCC(=O)P(=O)(OC(C)C)OC(C)C.

What is the InChIKey of 1-di(propan-2-yloxy)phosphorylbutan-1-one?

The InChIKey is FNIJZCGFBWHBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-6-7-10(11)15(12,13-8(2)3)14-9(4)5/h8-9H,6-7H2,1-5H3.

What are the key properties of 1-di(propan-2-yloxy)phosphorylbutan-1-one?

1-di(propan-2-yloxy)phosphorylbutan-1-one has a molecular weight of 236.25 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-di(propan-2-yloxy)phosphorylbutan-1-one is sourced from PubChem (CID 15685101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15685101 — identifiers, structure, computed properties (public domain)

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