3-diethoxyphosphoryl-3-methylbutan-2-one

C9H19O4P — CID 14267358

IUPAC3-diethoxyphosphoryl-3-methylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)(C)C(C)=O
InChIInChI=1S/C9H19O4P/c1-6-12-14(11,13-7-2)9(4,5)8(3)10/h6-7H2,1-5H3
InChIKeyJKMSDCYZHFMSIY-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.62
Rot. Bonds6

About 3-diethoxyphosphoryl-3-methylbutan-2-one

3-diethoxyphosphoryl-3-methylbutan-2-one (PubChem CID 14267358) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-3-methylbutan-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-3-methylbutan-2-one
PubChem CID14267358
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name3-diethoxyphosphoryl-3-methylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)(C)C(C)=O
InChIInChI=1S/C9H19O4P/c1-6-12-14(11,13-7-2)9(4,5)8(3)10/h6-7H2,1-5H3
InChIKeyJKMSDCYZHFMSIY-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913
methyl 3,3-bis(diethoxyphosphoryl)butanoate
CID 10571418
acetic acid;triethyl phosphate
CID 161446956
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
3-chloro-2-diethoxyphosphorylbutan-2-ol
CID 12591813
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
CID 100960610

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-3-methylbutan-2-one?
The IUPAC name of 3-diethoxyphosphoryl-3-methylbutan-2-one (CID 14267358) is 3-diethoxyphosphoryl-3-methylbutan-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-3-methylbutan-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-3-methylbutan-2-one is CCOP(=O)(OCC)C(C)(C)C(C)=O.
What is the InChIKey of 3-diethoxyphosphoryl-3-methylbutan-2-one?
The InChIKey is JKMSDCYZHFMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-6-12-14(11,13-7-2)9(4,5)8(3)10/h6-7H2,1-5H3.
What are the key properties of 3-diethoxyphosphoryl-3-methylbutan-2-one?
3-diethoxyphosphoryl-3-methylbutan-2-one has a molecular weight of 222.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-3-methylbutan-2-one is sourced from PubChem (CID 14267358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).