6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one

C13H14O4 — CID 79395503

IUPAC6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
SMILESCC(C)C(=O)COc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H14O4/c1-8(2)11(14)6-16-9-3-4-10-12(15)7-17-13(10)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyCFSIALVMCWPAIS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.87
Rot. Bonds4

About 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one

6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one (PubChem CID 79395503) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
PubChem CID79395503
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
SMILESCC(C)C(=O)COc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H14O4/c1-8(2)11(14)6-16-9-3-4-10-12(15)7-17-13(10)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyCFSIALVMCWPAIS-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-oxo-1-benzofuran-6-yl)oxy]-N-propan-2-ylacetamide
CID 60772248
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-(2-oxopentoxy)-1-benzofuran-3-one
CID 62042964
(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
CID 103547942
6-(2-hydroxy-3-propan-2-yloxypropoxy)-1-benzofuran-3-one
CID 63989056
6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
CID 62033452
6-(1-aminopropan-2-yloxy)-1-benzofuran-3-one
CID 82507298
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
N,N-dimethyl-2-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094838
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanamide
CID 63095013
6-methoxy-1-benzofuran-3-one
CID 585368

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one?
The IUPAC name of 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one (CID 79395503) is 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one.
What is the SMILES notation for 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one?
The canonical SMILES for 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one is CC(C)C(=O)COc1ccc2c(c1)OCC2=O.
What is the InChIKey of 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one?
The InChIKey is CFSIALVMCWPAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)11(14)6-16-9-3-4-10-12(15)7-17-13(10)5-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one?
6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one has a molecular weight of 234.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one is sourced from PubChem (CID 79395503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).