4-propan-2-yl-3H-1-benzofuran-2-one

C11H12O2 — CID 10080899

IUPAC4-propan-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)c1cccc2c1CC(=O)O2
InChIInChI=1S/C11H12O2/c1-7(2)8-4-3-5-10-9(8)6-11(12)13-10/h3-5,7H,6H2,1-2H3
InChIKeyRGYVWEBFPZZOEK-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.27
Rot. Bonds1

About 4-propan-2-yl-3H-1-benzofuran-2-one

4-propan-2-yl-3H-1-benzofuran-2-one (PubChem CID 10080899) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-propan-2-yl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4-propan-2-yl-3H-1-benzofuran-2-one
PubChem CID10080899
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name4-propan-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)c1cccc2c1CC(=O)O2
InChIInChI=1S/C11H12O2/c1-7(2)8-4-3-5-10-9(8)6-11(12)13-10/h3-5,7H,6H2,1-2H3
InChIKeyRGYVWEBFPZZOEK-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3H-1-benzofuran-2-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 4-propan-2-yl-3H-1-benzofuran-2-one?
The IUPAC name of 4-propan-2-yl-3H-1-benzofuran-2-one (CID 10080899) is 4-propan-2-yl-3H-1-benzofuran-2-one.
What is the SMILES notation for 4-propan-2-yl-3H-1-benzofuran-2-one?
The canonical SMILES for 4-propan-2-yl-3H-1-benzofuran-2-one is CC(C)c1cccc2c1CC(=O)O2.
What is the InChIKey of 4-propan-2-yl-3H-1-benzofuran-2-one?
The InChIKey is RGYVWEBFPZZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-7(2)8-4-3-5-10-9(8)6-11(12)13-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-propan-2-yl-3H-1-benzofuran-2-one?
4-propan-2-yl-3H-1-benzofuran-2-one has a molecular weight of 176.22 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3H-1-benzofuran-2-one is sourced from PubChem (CID 10080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).