1-diacetylphosphanylethanone

C6H9O3P — CID 12726359

IUPAC1-diacetylphosphanylethanone
SMILESCC(=O)P(C(C)=O)C(C)=O
InChIInChI=1S/C6H9O3P/c1-4(7)10(5(2)8)6(3)9/h1-3H3
InChIKeyXJMBJESWYZOGRX-UHFFFAOYSA-N
MW160.11 g/mol
LogP1.11
Rot. Bonds3

About 1-diacetylphosphanylethanone

1-diacetylphosphanylethanone (PubChem CID 12726359) has the molecular formula C6H9O3P and a molecular weight of 160.11 g/mol. Its IUPAC name is 1-diacetylphosphanylethanone.

Molecular Properties

Compound Name1-diacetylphosphanylethanone
PubChem CID12726359
Molecular FormulaC6H9O3P
Molecular Weight160.11 g/mol
Exact Mass160.03
IUPAC Name1-diacetylphosphanylethanone
SMILESCC(=O)P(C(C)=O)C(C)=O
InChIInChI=1S/C6H9O3P/c1-4(7)10(5(2)8)6(3)9/h1-3H3
InChIKeyXJMBJESWYZOGRX-UHFFFAOYSA-N
XLogP1.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.11
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-diacetylphosphanylethanone?
The IUPAC name of 1-diacetylphosphanylethanone (CID 12726359) is 1-diacetylphosphanylethanone.
What is the SMILES notation for 1-diacetylphosphanylethanone?
The canonical SMILES for 1-diacetylphosphanylethanone is CC(=O)P(C(C)=O)C(C)=O.
What is the InChIKey of 1-diacetylphosphanylethanone?
The InChIKey is XJMBJESWYZOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3P/c1-4(7)10(5(2)8)6(3)9/h1-3H3.
What are the key properties of 1-diacetylphosphanylethanone?
1-diacetylphosphanylethanone has a molecular weight of 160.11 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diacetylphosphanylethanone is sourced from PubChem (CID 12726359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).