1-diethoxyphosphorylpentane-2,4-dione

C9H17O5P — CID 14225956

IUPAC1-diethoxyphosphorylpentane-2,4-dione
SMILESCCOP(=O)(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-9(11)6-8(3)10/h4-7H2,1-3H3
InChIKeyFRZPLFXOVRTNGN-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.80
Rot. Bonds8

About 1-diethoxyphosphorylpentane-2,4-dione

1-diethoxyphosphorylpentane-2,4-dione (PubChem CID 14225956) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-diethoxyphosphorylpentane-2,4-dione.

Molecular Properties

Compound Name1-diethoxyphosphorylpentane-2,4-dione
PubChem CID14225956
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name1-diethoxyphosphorylpentane-2,4-dione
SMILESCCOP(=O)(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-9(11)6-8(3)10/h4-7H2,1-3H3
InChIKeyFRZPLFXOVRTNGN-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylpentane-2,4-dione?
The IUPAC name of 1-diethoxyphosphorylpentane-2,4-dione (CID 14225956) is 1-diethoxyphosphorylpentane-2,4-dione.
What is the SMILES notation for 1-diethoxyphosphorylpentane-2,4-dione?
The canonical SMILES for 1-diethoxyphosphorylpentane-2,4-dione is CCOP(=O)(CC(=O)CC(C)=O)OCC.
What is the InChIKey of 1-diethoxyphosphorylpentane-2,4-dione?
The InChIKey is FRZPLFXOVRTNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-9(11)6-8(3)10/h4-7H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylpentane-2,4-dione?
1-diethoxyphosphorylpentane-2,4-dione has a molecular weight of 236.20 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylpentane-2,4-dione is sourced from PubChem (CID 14225956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).