3-butanoyloxolan-2-one

C8H12O3 — CID 12647451

IUPAC3-butanoyloxolan-2-one
SMILESCCCC(=O)C1CCOC1=O
InChIInChI=1S/C8H12O3/c1-2-3-7(9)6-4-5-11-8(6)10/h6H,2-5H2,1H3
InChIKeyWXCGELNXYXKGQS-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds3

About 3-butanoyloxolan-2-one

3-butanoyloxolan-2-one (PubChem CID 12647451) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-butanoyloxolan-2-one.

Molecular Properties

Compound Name3-butanoyloxolan-2-one
PubChem CID12647451
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-butanoyloxolan-2-one
SMILESCCCC(=O)C1CCOC1=O
InChIInChI=1S/C8H12O3/c1-2-3-7(9)6-4-5-11-8(6)10/h6H,2-5H2,1H3
InChIKeyWXCGELNXYXKGQS-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyloxolan-2-one?
The IUPAC name of 3-butanoyloxolan-2-one (CID 12647451) is 3-butanoyloxolan-2-one.
What is the SMILES notation for 3-butanoyloxolan-2-one?
The canonical SMILES for 3-butanoyloxolan-2-one is CCCC(=O)C1CCOC1=O.
What is the InChIKey of 3-butanoyloxolan-2-one?
The InChIKey is WXCGELNXYXKGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7(9)6-4-5-11-8(6)10/h6H,2-5H2,1H3.
What are the key properties of 3-butanoyloxolan-2-one?
3-butanoyloxolan-2-one has a molecular weight of 156.18 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 3-butanoyloxolan-2-one is sourced from PubChem (CID 12647451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).