oxane-2,6-dione

C5H6O3 — CID 7940

IUPACoxane-2,6-dione
SMILESO=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2
InChIKeyVANNPISTIUFMLH-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.24
Rot. Bonds

About oxane-2,6-dione

oxane-2,6-dione (PubChem CID 7940) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is oxane-2,6-dione.

Molecular Properties

Compound Nameoxane-2,6-dione
PubChem CID7940
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Nameoxane-2,6-dione
SMILESO=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2
InChIKeyVANNPISTIUFMLH-UHFFFAOYSA-N
XLogP0.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.24
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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Related Compounds

Delta-Valerolactone
CID 10953
2H-Pyran-2,6(3H)-dione, dihydro-, reaction products with hydrogen peroxide
CID 90659438
3,3-Difluorooxane-2,6-dione
CID 53956637
4,4-Difluorooxane-2,6-dione
CID 89119356
3-Fluorooxane-2,6-dione
CID 54070432
3,4-Difluorooxane-2,6-dione
CID 88750979
4-Fluorooxane-2,6-dione
CID 141989578
3,3-Dideuteriooxan-2-one
CID 10606706
4,5-dihydro-3H-pyran-4-ylium-2,6-dione
CID 20755450
3,3,4,4-Tetradeuteriooxan-2-one
CID 58025208
Azane;oxane-2,6-dione
CID 88241484
Ethane;oxane-2,6-dione
CID 91538111

Frequently Asked Questions

What is the IUPAC name of oxane-2,6-dione?
The IUPAC name of oxane-2,6-dione (CID 7940) is oxane-2,6-dione.
What is the SMILES notation for oxane-2,6-dione?
The canonical SMILES for oxane-2,6-dione is O=C1CCCC(=O)O1.
What is the InChIKey of oxane-2,6-dione?
The InChIKey is VANNPISTIUFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2.
What are the key properties of oxane-2,6-dione?
oxane-2,6-dione has a molecular weight of 114.10 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2,6-dione is sourced from PubChem (CID 7940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).