4-acetyloxolan-3-one

C6H8O3 — CID 15310430

IUPAC4-acetyloxolan-3-one
SMILESCC(=O)C1COCC1=O
InChIInChI=1S/C6H8O3/c1-4(7)5-2-9-3-6(5)8/h5H,2-3H2,1H3
InChIKeyGWFYHSOSBXBTES-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.21
Rot. Bonds1

About 4-acetyloxolan-3-one

4-acetyloxolan-3-one (PubChem CID 15310430) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-acetyloxolan-3-one.

Molecular Properties

Compound Name4-acetyloxolan-3-one
PubChem CID15310430
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4-acetyloxolan-3-one
SMILESCC(=O)C1COCC1=O
InChIInChI=1S/C6H8O3/c1-4(7)5-2-9-3-6(5)8/h5H,2-3H2,1H3
InChIKeyGWFYHSOSBXBTES-UHFFFAOYSA-N
XLogP-0.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.21
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 4-acetyloxolan-3-one?
The IUPAC name of 4-acetyloxolan-3-one (CID 15310430) is 4-acetyloxolan-3-one.
What is the SMILES notation for 4-acetyloxolan-3-one?
The canonical SMILES for 4-acetyloxolan-3-one is CC(=O)C1COCC1=O.
What is the InChIKey of 4-acetyloxolan-3-one?
The InChIKey is GWFYHSOSBXBTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(7)5-2-9-3-6(5)8/h5H,2-3H2,1H3.
What are the key properties of 4-acetyloxolan-3-one?
4-acetyloxolan-3-one has a molecular weight of 128.13 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxolan-3-one is sourced from PubChem (CID 15310430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).