3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one

C12H14O4 — CID 11264524

IUPAC3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC(=O)C1(O)OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3
InChIKeyUGROTEPUQKOPNU-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.25
Rot. Bonds3

About 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one

3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one (PubChem CID 11264524) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
PubChem CID11264524
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC(=O)C1(O)OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3
InChIKeyUGROTEPUQKOPNU-UHFFFAOYSA-N
XLogP1.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The IUPAC name of 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one (CID 11264524) is 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The canonical SMILES for 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one is CCCC(=O)C1(O)OC(=O)C2=C1CCC=C2.
What is the InChIKey of 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The InChIKey is UGROTEPUQKOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3.
What are the key properties of 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 11264524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).