ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate

C11H21F2O5P — CID 10357529

IUPACethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H21F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h9H,5-8H2,1-4H3
InChIKeyNLYOEKGVEJXAEQ-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.43
Rot. Bonds9

About ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate

ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate (PubChem CID 10357529) has the molecular formula C11H21F2O5P and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate
PubChem CID10357529
Molecular FormulaC11H21F2O5P
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H21F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h9H,5-8H2,1-4H3
InChIKeyNLYOEKGVEJXAEQ-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate?
The IUPAC name of ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate (CID 10357529) is ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate?
The canonical SMILES for ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate is CCOC(=O)CC(C)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate?
The InChIKey is NLYOEKGVEJXAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate?
ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate has a molecular weight of 302.25 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate is sourced from PubChem (CID 10357529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).