(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'}

Analyze (2,6-13C2)oxane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxane-2,6-dione;hydrofluoride
CID 158320792
methanol;oxane-2,6-dione
CID 175106856
oxacyclododecane-2,12-dione
CID 14785770
oxane-2,6-dione;oxolan-2-one
CID 87464853
oxolane-2,5-dione;zinc
CID 159620051
ethene;oxolane-2,5-dione
CID 88750918
(14Z)-1-oxacyclooctadec-14-ene-2,18-dione
CID 156873588
3-methylfuran;oxane-2,6-dione
CID 160731170
bis(2-methylprop-2-enoic acid);oxepane-2,7-dione
CID 87784863
adamantane;oxolane-2,5-dione
CID 18424860
(10E)-1-oxacyclotridec-10-ene-2,13-dione
CID 172810231
1-oxacycloundec-8-ene-2,11-dione
CID 175246292

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).