4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one

C7H9BrO3 — CID 14785095

IUPAC4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one
SMILESCC(C)C1(O)OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO3/c1-4(2)7(10)5(8)3-6(9)11-7/h3-4,10H,1-2H3
InChIKeyRKCDKZREVBMPJV-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.17
Rot. Bonds1

About 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one

4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one (PubChem CID 14785095) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one
PubChem CID14785095
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Name4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one
SMILESCC(C)C1(O)OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO3/c1-4(2)7(10)5(8)3-6(9)11-7/h3-4,10H,1-2H3
InChIKeyRKCDKZREVBMPJV-UHFFFAOYSA-N
XLogP1.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one?
The IUPAC name of 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one (CID 14785095) is 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one.
What is the SMILES notation for 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one?
The canonical SMILES for 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one is CC(C)C1(O)OC(=O)C=C1Br.
What is the InChIKey of 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one?
The InChIKey is RKCDKZREVBMPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-4(2)7(10)5(8)3-6(9)11-7/h3-4,10H,1-2H3.
What are the key properties of 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one?
4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one has a molecular weight of 221.05 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 14785095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).