4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one

C11H18BrO5P — CID 102335372

IUPAC4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one
SMILESCCCCC1(P(=O)(OC)OC)OC(=O)C(C)=C1Br
InChIInChI=1S/C11H18BrO5P/c1-5-6-7-11(18(14,15-3)16-4)9(12)8(2)10(13)17-11/h5-7H2,1-4H3
InChIKeyPSPJDGAZNNWZNF-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.58
Rot. Bonds6

About 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one

4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one (PubChem CID 102335372) has the molecular formula C11H18BrO5P and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one
PubChem CID102335372
Molecular FormulaC11H18BrO5P
Molecular Weight341.14 g/mol
Exact Mass340.01
IUPAC Name4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one
SMILESCCCCC1(P(=O)(OC)OC)OC(=O)C(C)=C1Br
InChIInChI=1S/C11H18BrO5P/c1-5-6-7-11(18(14,15-3)16-4)9(12)8(2)10(13)17-11/h5-7H2,1-4H3
InChIKeyPSPJDGAZNNWZNF-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one?
The IUPAC name of 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one (CID 102335372) is 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one.
What is the SMILES notation for 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one?
The canonical SMILES for 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one is CCCCC1(P(=O)(OC)OC)OC(=O)C(C)=C1Br.
What is the InChIKey of 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one?
The InChIKey is PSPJDGAZNNWZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrO5P/c1-5-6-7-11(18(14,15-3)16-4)9(12)8(2)10(13)17-11/h5-7H2,1-4H3.
What are the key properties of 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one?
4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one has a molecular weight of 341.14 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one is sourced from PubChem (CID 102335372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).