3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione

C9H8O6 — CID 54165498

IUPAC3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESO=C1CC(CC2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C9H8O6/c10-6-2-4(8(12)14-6)1-5-3-7(11)15-9(5)13/h4-5H,1-3H2
InChIKeyORJCTVVTSLAQAH-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.44
Rot. Bonds2

About 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione

3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione (PubChem CID 54165498) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
PubChem CID54165498
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione
SMILESO=C1CC(CC2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C9H8O6/c10-6-2-4(8(12)14-6)1-5-3-7(11)15-9(5)13/h4-5H,1-3H2
InChIKeyORJCTVVTSLAQAH-UHFFFAOYSA-N
XLogP-0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The IUPAC name of 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione (CID 54165498) is 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione is O=C1CC(CC2CC(=O)OC2=O)C(=O)O1.
What is the InChIKey of 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
The InChIKey is ORJCTVVTSLAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-6-2-4(8(12)14-6)1-5-3-7(11)15-9(5)13/h4-5H,1-3H2.
What are the key properties of 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione?
3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione has a molecular weight of 212.16 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxooxolan-3-yl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 54165498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).