(2,5-dioxooxolan-3-yl) acetate

C6H6O5 — CID 539491

IUPAC(2,5-dioxooxolan-3-yl) acetate
SMILESCC(=O)OC1CC(=O)OC1=O
InChIInChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3
InChIKeySSWJHSASZZAIAU-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.61
Rot. Bonds1

About (2,5-dioxooxolan-3-yl) acetate

(2,5-dioxooxolan-3-yl) acetate (PubChem CID 539491) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is (2,5-dioxooxolan-3-yl) acetate.

Molecular Properties

Compound Name(2,5-dioxooxolan-3-yl) acetate
PubChem CID539491
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name(2,5-dioxooxolan-3-yl) acetate
SMILESCC(=O)OC1CC(=O)OC1=O
InChIInChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3
InChIKeySSWJHSASZZAIAU-UHFFFAOYSA-N
XLogP-0.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,5-dioxooxolan-3-yl) acetate?
The IUPAC name of (2,5-dioxooxolan-3-yl) acetate (CID 539491) is (2,5-dioxooxolan-3-yl) acetate.
What is the SMILES notation for (2,5-dioxooxolan-3-yl) acetate?
The canonical SMILES for (2,5-dioxooxolan-3-yl) acetate is CC(=O)OC1CC(=O)OC1=O.
What is the InChIKey of (2,5-dioxooxolan-3-yl) acetate?
The InChIKey is SSWJHSASZZAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3.
What are the key properties of (2,5-dioxooxolan-3-yl) acetate?
(2,5-dioxooxolan-3-yl) acetate has a molecular weight of 158.11 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxooxolan-3-yl) acetate is sourced from PubChem (CID 539491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).