3-benzyloxolane-2,5-dione

C11H10O3 — CID 3830286

IUPAC3-benzyloxolane-2,5-dione
SMILESO=C1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C11H10O3/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOOEHLTSDDZKTQB-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.32
Rot. Bonds2

About 3-benzyloxolane-2,5-dione

3-benzyloxolane-2,5-dione (PubChem CID 3830286) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-benzyloxolane-2,5-dione.

Molecular Properties

Compound Name3-benzyloxolane-2,5-dione
PubChem CID3830286
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-benzyloxolane-2,5-dione
SMILESO=C1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C11H10O3/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOOEHLTSDDZKTQB-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.32
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 3-benzyloxolane-2,5-dione?
The IUPAC name of 3-benzyloxolane-2,5-dione (CID 3830286) is 3-benzyloxolane-2,5-dione.
What is the SMILES notation for 3-benzyloxolane-2,5-dione?
The canonical SMILES for 3-benzyloxolane-2,5-dione is O=C1CC(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-benzyloxolane-2,5-dione?
The InChIKey is OOEHLTSDDZKTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 3-benzyloxolane-2,5-dione?
3-benzyloxolane-2,5-dione has a molecular weight of 190.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyloxolane-2,5-dione is sourced from PubChem (CID 3830286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).