1-diethoxyphosphoryl-4,4-dimethylpentan-3-one

C11H23O4P — CID 10879517

IUPAC1-diethoxyphosphoryl-4,4-dimethylpentan-3-one
SMILESCCOP(=O)(CCC(=O)C(C)(C)C)OCC
InChIInChI=1S/C11H23O4P/c1-6-14-16(13,15-7-2)9-8-10(12)11(3,4)5/h6-9H2,1-5H3
InChIKeyREQGHHMOHZUSQC-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.26
Rot. Bonds7

About 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one

1-diethoxyphosphoryl-4,4-dimethylpentan-3-one (PubChem CID 10879517) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4,4-dimethylpentan-3-one
PubChem CID10879517
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Name1-diethoxyphosphoryl-4,4-dimethylpentan-3-one
SMILESCCOP(=O)(CCC(=O)C(C)(C)C)OCC
InChIInChI=1S/C11H23O4P/c1-6-14-16(13,15-7-2)9-8-10(12)11(3,4)5/h6-9H2,1-5H3
InChIKeyREQGHHMOHZUSQC-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.26
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-diethoxyphosphoryl-4,4-dimethylpentan-3-one?
The IUPAC name of 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one (CID 10879517) is 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one is CCOP(=O)(CCC(=O)C(C)(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one?
The InChIKey is REQGHHMOHZUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4P/c1-6-14-16(13,15-7-2)9-8-10(12)11(3,4)5/h6-9H2,1-5H3.
What are the key properties of 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one?
1-diethoxyphosphoryl-4,4-dimethylpentan-3-one has a molecular weight of 250.27 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4,4-dimethylpentan-3-one is sourced from PubChem (CID 10879517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).