1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one

C13H14O3 — CID 86140540

IUPAC1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCCCC(=O)c1oc2ccc(O)cc2c1C
InChIInChI=1S/C13H14O3/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h5-7,14H,3-4H2,1-2H3
InChIKeyYAKSNSCBAUDSSS-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.43
Rot. Bonds3

About 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one

1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one (PubChem CID 86140540) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one
PubChem CID86140540
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one
SMILESCCCC(=O)c1oc2ccc(O)cc2c1C
InChIInChI=1S/C13H14O3/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h5-7,14H,3-4H2,1-2H3
InChIKeyYAKSNSCBAUDSSS-UHFFFAOYSA-N
XLogP3.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoacetate
CID 115072729
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
1-(5-ethyl-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155112
1-(3-amino-5-hydroxy-1-benzofuran-2-yl)ethanone
CID 143831160
actinium;8-methyldibenzofuran-2-ol
CID 18739071
1-(3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 15841993
ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
CID 854591
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
(3,5-dimethyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 43394206
1-(5-butan-2-yl-3-methyl-1-benzofuran-2-yl)ethanone
CID 107667352

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one (CID 86140540) is 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one is CCCC(=O)c1oc2ccc(O)cc2c1C.
What is the InChIKey of 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one?
The InChIKey is YAKSNSCBAUDSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one?
1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one has a molecular weight of 218.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 86140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).