oxane-2,6-dione;bis(oxolane-2,5-dione)

C13H14O9 — CID 157499279

IUPACoxane-2,6-dione;bis(oxolane-2,5-dione)
SMILESO=C1CCC(=O)O1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.2C4H4O3/c6-4-2-1-3-5(7)8-4;2*5-3-1-2-4(6)7-3/h1-3H2;2*1-2H2
InChIKeyBYFDJDIGZRGISM-UHFFFAOYSA-N
MW314.25 g/mol
LogP-0.06
Rot. Bonds

About oxane-2,6-dione;bis(oxolane-2,5-dione)

oxane-2,6-dione;bis(oxolane-2,5-dione) (PubChem CID 157499279) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is oxane-2,6-dione;bis(oxolane-2,5-dione).

Molecular Properties

Compound Nameoxane-2,6-dione;bis(oxolane-2,5-dione)
PubChem CID157499279
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Nameoxane-2,6-dione;bis(oxolane-2,5-dione)
SMILESO=C1CCC(=O)O1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.2C4H4O3/c6-4-2-1-3-5(7)8-4;2*5-3-1-2-4(6)7-3/h1-3H2;2*1-2H2
InChIKeyBYFDJDIGZRGISM-UHFFFAOYSA-N
XLogP-0.06
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxane-2,6-dione;bis(oxolane-2,5-dione)?
The IUPAC name of oxane-2,6-dione;bis(oxolane-2,5-dione) (CID 157499279) is oxane-2,6-dione;bis(oxolane-2,5-dione).
What is the SMILES notation for oxane-2,6-dione;bis(oxolane-2,5-dione)?
The canonical SMILES for oxane-2,6-dione;bis(oxolane-2,5-dione) is O=C1CCC(=O)O1.O=C1CCC(=O)O1.O=C1CCCC(=O)O1.
What is the InChIKey of oxane-2,6-dione;bis(oxolane-2,5-dione)?
The InChIKey is BYFDJDIGZRGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.2C4H4O3/c6-4-2-1-3-5(7)8-4;2*5-3-1-2-4(6)7-3/h1-3H2;2*1-2H2.
What are the key properties of oxane-2,6-dione;bis(oxolane-2,5-dione)?
oxane-2,6-dione;bis(oxolane-2,5-dione) has a molecular weight of 314.25 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2,6-dione;bis(oxolane-2,5-dione) is sourced from PubChem (CID 157499279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).