6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one

C12H12O4 — CID 62033452

IUPAC6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
SMILESCC(=O)C(C)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H12O4/c1-7(13)8(2)16-9-3-4-10-11(14)6-15-12(10)5-9/h3-5,8H,6H2,1-2H3
InChIKeyVFUDHGFJVKFSER-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.62
Rot. Bonds3

About 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one

6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one (PubChem CID 62033452) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
PubChem CID62033452
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
SMILESCC(=O)C(C)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H12O4/c1-7(13)8(2)16-9-3-4-10-11(14)6-15-12(10)5-9/h3-5,8H,6H2,1-2H3
InChIKeyVFUDHGFJVKFSER-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094838
6-(1-aminopropan-2-yloxy)-1-benzofuran-3-one
CID 82507298
N-(2-methylpropyl)-2-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63095016
(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
CID 103547942
6-(1-morpholin-4-yl-1-oxopropan-2-yl)oxy-1-benzofuran-3-one
CID 63095193
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanamide
CID 63095013
6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
CID 79395503
6-methoxy-1-benzofuran-3-one
CID 585368
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-[(3-oxo-1-benzofuran-6-yl)oxy]-N-propan-2-ylacetamide
CID 60772248
ethyl 2-fluoro-2-[(3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 79357419
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
CID 63097294

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one?
The IUPAC name of 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one (CID 62033452) is 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one.
What is the SMILES notation for 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one?
The canonical SMILES for 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one is CC(=O)C(C)Oc1ccc2c(c1)OCC2=O.
What is the InChIKey of 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one?
The InChIKey is VFUDHGFJVKFSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7(13)8(2)16-9-3-4-10-11(14)6-15-12(10)5-9/h3-5,8H,6H2,1-2H3.
What are the key properties of 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one?
6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one has a molecular weight of 220.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one is sourced from PubChem (CID 62033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).