(2,6-13C2)oxane-2,6-dione

C5H6O3 — CID 45039353

IUPAC(2,6-13C2)oxane-2,6-dione
SMILESO=[13C]1CCC[13C](=O)O1
InChIInChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2/i4+1,5+1
InChIKeyVANNPISTIUFMLH-MQIHXRCWSA-N
MW116.08 g/mol
LogP0.24
Rot. Bonds

About (2,6-13C2)oxane-2,6-dione

(2,6-13C2)oxane-2,6-dione (PubChem CID 45039353) has the molecular formula C5H6O3 and a molecular weight of 116.08 g/mol. Its IUPAC name is (2,6-13C2)oxane-2,6-dione.

Molecular Properties

Compound Name(2,6-13C2)oxane-2,6-dione
PubChem CID45039353
Molecular FormulaC5H6O3
Molecular Weight116.08 g/mol
Exact Mass116.04
IUPAC Name(2,6-13C2)oxane-2,6-dione
SMILESO=[13C]1CCC[13C](=O)O1
InChIInChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2/i4+1,5+1
InChIKeyVANNPISTIUFMLH-MQIHXRCWSA-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 ≤ 500116.08
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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Frequently Asked Questions

What is the IUPAC name of (2,6-13C2)oxane-2,6-dione?
The IUPAC name of (2,6-13C2)oxane-2,6-dione (CID 45039353) is (2,6-13C2)oxane-2,6-dione.
What is the SMILES notation for (2,6-13C2)oxane-2,6-dione?
The canonical SMILES for (2,6-13C2)oxane-2,6-dione is O=[13C]1CCC[13C](=O)O1.
What is the InChIKey of (2,6-13C2)oxane-2,6-dione?
The InChIKey is VANNPISTIUFMLH-MQIHXRCWSA-N. The full InChI is InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2/i4+1,5+1.
What are the key properties of (2,6-13C2)oxane-2,6-dione?
(2,6-13C2)oxane-2,6-dione has a molecular weight of 116.08 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 (2,6-13C2)oxane-2,6-dione is sourced from PubChem (CID 45039353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).