1-phosphonatobutan-2-one

C4H7O4P-2 — CID 20533587

IUPAC1-phosphonatobutan-2-one
SMILESCCC(=O)CP(=O)([O-])[O-]
InChIInChI=1S/C4H9O4P/c1-2-4(5)3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2
InChIKeyZWJYGPSPFQVAPN-UHFFFAOYSA-L
MW150.07 g/mol
LogP-1.12
Rot. Bonds3

About 1-phosphonatobutan-2-one

1-phosphonatobutan-2-one (PubChem CID 20533587) has the molecular formula C4H7O4P-2 and a molecular weight of 150.07 g/mol. Its IUPAC name is 1-phosphonatobutan-2-one.

Molecular Properties

Compound Name1-phosphonatobutan-2-one
PubChem CID20533587
Molecular FormulaC4H7O4P-2
Molecular Weight150.07 g/mol
Exact Mass150.01
IUPAC Name1-phosphonatobutan-2-one
SMILESCCC(=O)CP(=O)([O-])[O-]
InChIInChI=1S/C4H9O4P/c1-2-4(5)3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2
InChIKeyZWJYGPSPFQVAPN-UHFFFAOYSA-L
XLogP-1.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.07
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phosphonatobutan-2-one?
The IUPAC name of 1-phosphonatobutan-2-one (CID 20533587) is 1-phosphonatobutan-2-one.
What is the SMILES notation for 1-phosphonatobutan-2-one?
The canonical SMILES for 1-phosphonatobutan-2-one is CCC(=O)CP(=O)([O-])[O-].
What is the InChIKey of 1-phosphonatobutan-2-one?
The InChIKey is ZWJYGPSPFQVAPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9O4P/c1-2-4(5)3-9(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2.
What are the key properties of 1-phosphonatobutan-2-one?
1-phosphonatobutan-2-one has a molecular weight of 150.07 g/mol, XLogP of -1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonatobutan-2-one is sourced from PubChem (CID 20533587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).