6,6-dimethyloxane-2,4-dione

C7H10O3 — CID 11126370

IUPAC6,6-dimethyloxane-2,4-dione
SMILESCC1(C)CC(=O)CC(=O)O1
InChIInChI=1S/C7H10O3/c1-7(2)4-5(8)3-6(9)10-7/h3-4H2,1-2H3
InChIKeyUMZODYOZUBWCCB-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.67
Rot. Bonds

About 6,6-dimethyloxane-2,4-dione

6,6-dimethyloxane-2,4-dione (PubChem CID 11126370) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 6,6-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyloxane-2,4-dione
PubChem CID11126370
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name6,6-dimethyloxane-2,4-dione
SMILESCC1(C)CC(=O)CC(=O)O1
InChIInChI=1S/C7H10O3/c1-7(2)4-5(8)3-6(9)10-7/h3-4H2,1-2H3
InChIKeyUMZODYOZUBWCCB-UHFFFAOYSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.67
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 6,6-dimethyloxane-2,4-dione?
The IUPAC name of 6,6-dimethyloxane-2,4-dione (CID 11126370) is 6,6-dimethyloxane-2,4-dione.
What is the SMILES notation for 6,6-dimethyloxane-2,4-dione?
The canonical SMILES for 6,6-dimethyloxane-2,4-dione is CC1(C)CC(=O)CC(=O)O1.
What is the InChIKey of 6,6-dimethyloxane-2,4-dione?
The InChIKey is UMZODYOZUBWCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-7(2)4-5(8)3-6(9)10-7/h3-4H2,1-2H3.
What are the key properties of 6,6-dimethyloxane-2,4-dione?
6,6-dimethyloxane-2,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyloxane-2,4-dione is sourced from PubChem (CID 11126370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).