3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one

C12H14O4 — CID 146285906

IUPAC3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one
SMILESCCCC(O)C1(O)OC(=O)c2ccccc21
InChIInChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3-4,6-7,10,13,15H,2,5H2,1H3
InChIKeyYLPFGRDKFLKFJH-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.16
Rot. Bonds3

About 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one

3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one (PubChem CID 146285906) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one
PubChem CID146285906
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one
SMILESCCCC(O)C1(O)OC(=O)c2ccccc21
InChIInChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3-4,6-7,10,13,15H,2,5H2,1H3
InChIKeyYLPFGRDKFLKFJH-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one (CID 146285906) is 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one is CCCC(O)C1(O)OC(=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one?
The InChIKey is YLPFGRDKFLKFJH-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/h3-4,6-7,10,13,15H,2,5H2,1H3.
What are the key properties of 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one?
3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-hydroxybutyl)-2-benzofuran-1-one is sourced from PubChem (CID 146285906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).