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

C9H13BrO3 — CID 10857844

IUPAC4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one
SMILESCCCCC1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C9H13BrO3/c1-3-4-5-6-7(10)9(2,12)13-8(6)11/h12H,3-5H2,1-2H3
InChIKeyFMZBGTYWUUFTAI-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.09
Rot. Bonds3

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

4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one (PubChem CID 10857844) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one
PubChem CID10857844
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one
SMILESCCCCC1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C9H13BrO3/c1-3-4-5-6-7(10)9(2,12)13-8(6)11/h12H,3-5H2,1-2H3
InChIKeyFMZBGTYWUUFTAI-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one?
The IUPAC name of 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one (CID 10857844) is 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one is CCCCC1=C(Br)C(C)(O)OC1=O.
What is the InChIKey of 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one?
The InChIKey is FMZBGTYWUUFTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-3-4-5-6-7(10)9(2,12)13-8(6)11/h12H,3-5H2,1-2H3.
What are the key properties of 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one?
4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one has a molecular weight of 249.10 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-butyl-5-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 10857844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).