ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate

C11H21O6P — CID 164685818

IUPACethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O6P/c1-6-15-10(13)11(5,9(4)12)18(14,16-7-2)17-8-3/h6-8H2,1-5H3
InChIKeyIBHKDRHZRWQQBO-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.16
Rot. Bonds8

About ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate

ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate (PubChem CID 164685818) has the molecular formula C11H21O6P and a molecular weight of 280.26 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
PubChem CID164685818
Molecular FormulaC11H21O6P
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Nameethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O6P/c1-6-15-10(13)11(5,9(4)12)18(14,16-7-2)17-8-3/h6-8H2,1-5H3
InChIKeyIBHKDRHZRWQQBO-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
CID 11024268
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate (CID 164685818) is ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(C(C)=O)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate?
The InChIKey is IBHKDRHZRWQQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6P/c1-6-15-10(13)11(5,9(4)12)18(14,16-7-2)17-8-3/h6-8H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate?
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate has a molecular weight of 280.26 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 164685818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).