1-diethoxyphosphoryl-3-methylbutan-2-one

C9H19O4P — CID 11831018

IUPAC1-diethoxyphosphoryl-3-methylbutan-2-one
SMILESCCOP(=O)(CC(=O)C(C)C)OCC
InChIInChI=1S/C9H19O4P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h8H,5-7H2,1-4H3
InChIKeyNQQHQWSRTXRJHH-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.48
Rot. Bonds7

About 1-diethoxyphosphoryl-3-methylbutan-2-one

1-diethoxyphosphoryl-3-methylbutan-2-one (PubChem CID 11831018) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-methylbutan-2-one
PubChem CID11831018
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name1-diethoxyphosphoryl-3-methylbutan-2-one
SMILESCCOP(=O)(CC(=O)C(C)C)OCC
InChIInChI=1S/C9H19O4P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h8H,5-7H2,1-4H3
InChIKeyNQQHQWSRTXRJHH-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-3-methylbutan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl (3,3-dimethyl-2-oxobutyl)phosphonate
CID 69942
Dimethyl (3-methyl-2-oxobutyl)phosphonate
CID 12628547
Diethyl (3-oxobutyl)phosphonate
CID 14033
Phosphonic acid, (2-methyl-1-oxopropyl)-, diethyl ester
CID 2752001
Diethyl (2-oxobutyl)phosphonate
CID 4662402
Phosphonic acid, (1-methyl-2-oxopropyl)-, diethyl ester
CID 10878355
Diethyl (2-methyl-3-oxobutan-2-yl)phosphonate
CID 14267358
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121443929
1-Cyclopropyl-2-diethoxyphosphoryl-ethanone
CID 380811
1-Diethoxyphosphoryl-1-fluorobutan-2-one
CID 14169140
2-Diethoxyphosphorylpentan-3-one
CID 13642670
1-Dimethoxyphosphoryl-4-methylpentan-2-one
CID 10889104

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-methylbutan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-3-methylbutan-2-one (CID 11831018) is 1-diethoxyphosphoryl-3-methylbutan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-3-methylbutan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-3-methylbutan-2-one is CCOP(=O)(CC(=O)C(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-methylbutan-2-one?
The InChIKey is NQQHQWSRTXRJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-3-methylbutan-2-one?
1-diethoxyphosphoryl-3-methylbutan-2-one has a molecular weight of 222.22 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-methylbutan-2-one is sourced from PubChem (CID 11831018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).