1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate

C11H15BrO5 — CID 10040851

IUPAC1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C11H15BrO5/c1-4-5-7(16-6(2)13)8-9(12)11(3,15)17-10(8)14/h7,15H,4-5H2,1-3H3
InChIKeyYBLAOJOITWAZSH-UHFFFAOYSA-N
MW307.14 g/mol
LogP1.63
Rot. Bonds4

About 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate

1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate (PubChem CID 10040851) has the molecular formula C11H15BrO5 and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate.

Molecular Properties

Compound Name1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate
PubChem CID10040851
Molecular FormulaC11H15BrO5
Molecular Weight307.14 g/mol
Exact Mass306.01
IUPAC Name1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate
SMILESCCCC(OC(C)=O)C1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C11H15BrO5/c1-4-5-7(16-6(2)13)8-9(12)11(3,15)17-10(8)14/h7,15H,4-5H2,1-3H3
InChIKeyYBLAOJOITWAZSH-UHFFFAOYSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate?
The IUPAC name of 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate (CID 10040851) is 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate.
What is the SMILES notation for 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate?
The canonical SMILES for 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate is CCCC(OC(C)=O)C1=C(Br)C(C)(O)OC1=O.
What is the InChIKey of 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate?
The InChIKey is YBLAOJOITWAZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO5/c1-4-5-7(16-6(2)13)8-9(12)11(3,15)17-10(8)14/h7,15H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate?
1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate has a molecular weight of 307.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-hydroxy-5-methyl-2-oxofuran-3-yl)butyl acetate is sourced from PubChem (CID 10040851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).