3-hydroxy-3-methyl-1-benzofuran-2-one

C9H8O3 — CID 86145781

IUPAC3-hydroxy-3-methyl-1-benzofuran-2-one
SMILESCC1(O)C(=O)Oc2ccccc21
InChIInChI=1S/C9H8O3/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,11H,1H3
InChIKeyNXSIJQRZVQPQMY-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.81
Rot. Bonds

About 3-hydroxy-3-methyl-1-benzofuran-2-one

3-hydroxy-3-methyl-1-benzofuran-2-one (PubChem CID 86145781) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-benzofuran-2-one
PubChem CID86145781
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-hydroxy-3-methyl-1-benzofuran-2-one
SMILESCC1(O)C(=O)Oc2ccccc21
InChIInChI=1S/C9H8O3/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,11H,1H3
InChIKeyNXSIJQRZVQPQMY-UHFFFAOYSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-benzofuran-2-one?
The IUPAC name of 3-hydroxy-3-methyl-1-benzofuran-2-one (CID 86145781) is 3-hydroxy-3-methyl-1-benzofuran-2-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-benzofuran-2-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-benzofuran-2-one is CC1(O)C(=O)Oc2ccccc21.
What is the InChIKey of 3-hydroxy-3-methyl-1-benzofuran-2-one?
The InChIKey is NXSIJQRZVQPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,11H,1H3.
What are the key properties of 3-hydroxy-3-methyl-1-benzofuran-2-one?
3-hydroxy-3-methyl-1-benzofuran-2-one has a molecular weight of 164.16 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-benzofuran-2-one is sourced from PubChem (CID 86145781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).