2,5-dimethyloxolane-3,4-dione

C6H8O3 — CID 10154060

IUPAC2,5-dimethyloxolane-3,4-dione
SMILESCC1OC(C)C(=O)C1=O
InChIInChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3-4H,1-2H3
InChIKeyPUVDDHUFFRRFMN-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.07
Rot. Bonds

About 2,5-dimethyloxolane-3,4-dione

2,5-dimethyloxolane-3,4-dione (PubChem CID 10154060) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,5-dimethyloxolane-3,4-dione.

Molecular Properties

Compound Name2,5-dimethyloxolane-3,4-dione
PubChem CID10154060
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,5-dimethyloxolane-3,4-dione
SMILESCC1OC(C)C(=O)C1=O
InChIInChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3-4H,1-2H3
InChIKeyPUVDDHUFFRRFMN-UHFFFAOYSA-N
XLogP-0.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyloxolane-3,4-dione?
The IUPAC name of 2,5-dimethyloxolane-3,4-dione (CID 10154060) is 2,5-dimethyloxolane-3,4-dione.
What is the SMILES notation for 2,5-dimethyloxolane-3,4-dione?
The canonical SMILES for 2,5-dimethyloxolane-3,4-dione is CC1OC(C)C(=O)C1=O.
What is the InChIKey of 2,5-dimethyloxolane-3,4-dione?
The InChIKey is PUVDDHUFFRRFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3-4H,1-2H3.
What are the key properties of 2,5-dimethyloxolane-3,4-dione?
2,5-dimethyloxolane-3,4-dione has a molecular weight of 128.13 g/mol, XLogP of -0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyloxolane-3,4-dione is sourced from PubChem (CID 10154060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).