1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one

C9H12O3 — CID 156582709

IUPAC1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC(=O)C12CC1COC2=O
InChIInChI=1S/C9H12O3/c1-2-3-7(10)9-4-6(9)5-12-8(9)11/h6H,2-5H2,1H3
InChIKeyFNPVZMDIIRYDGY-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds3

About 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one

1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 156582709) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID156582709
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC(=O)C12CC1COC2=O
InChIInChI=1S/C9H12O3/c1-2-3-7(10)9-4-6(9)5-12-8(9)11/h6H,2-5H2,1H3
InChIKeyFNPVZMDIIRYDGY-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-butanoyl-3-oxabicyclo[3.1.0]hexan-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 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 156582709) is 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one is CCCC(=O)C12CC1COC2=O.
What is the InChIKey of 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FNPVZMDIIRYDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-7(10)9-4-6(9)5-12-8(9)11/h6H,2-5H2,1H3.
What are the key properties of 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 156582709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).