4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one

C10H16BrO5P — CID 134935596

IUPAC4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Br)C(C)(C)OC1=O
InChIInChI=1S/C10H16BrO5P/c1-5-14-17(13,15-6-2)7-8(11)10(3,4)16-9(7)12/h5-6H2,1-4H3
InChIKeyMWHYVOWGBALRKC-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.19
Rot. Bonds5

About 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one

4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one (PubChem CID 134935596) has the molecular formula C10H16BrO5P and a molecular weight of 327.11 g/mol. Its IUPAC name is 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one
PubChem CID134935596
Molecular FormulaC10H16BrO5P
Molecular Weight327.11 g/mol
Exact Mass325.99
IUPAC Name4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Br)C(C)(C)OC1=O
InChIInChI=1S/C10H16BrO5P/c1-5-14-17(13,15-6-2)7-8(11)10(3,4)16-9(7)12/h5-6H2,1-4H3
InChIKeyMWHYVOWGBALRKC-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 11230398
Ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2lambda5-oxaphosphole-3-carboxylate
CID 134935500
methyl (Z)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 11002406
ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 11210504
methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 12060302
4-Diethoxyphosphoryl-3,5,5-trimethylfuran-2-one
CID 15531261
4-Bromo-5-butyl-5-dimethoxyphosphoryl-3-methylfuran-2-one
CID 102335372

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one?
The IUPAC name of 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one (CID 134935596) is 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one is CCOP(=O)(OCC)C1=C(Br)C(C)(C)OC1=O.
What is the InChIKey of 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one?
The InChIKey is MWHYVOWGBALRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrO5P/c1-5-14-17(13,15-6-2)7-8(11)10(3,4)16-9(7)12/h5-6H2,1-4H3.
What are the key properties of 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one?
4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one has a molecular weight of 327.11 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one is sourced from PubChem (CID 134935596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).