4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one

C13H22O3 — CID 79917628

IUPAC4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCC(C)(C)C(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H22O3/c1-11(2,3)9(14)8-10(15)13(6,7)16-12(8,4)5/h8H,1-7H3
InChIKeyRGTFWKGUDARYCA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.37
Rot. Bonds1

About 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one

4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79917628) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79917628
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCC(C)(C)C(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H22O3/c1-11(2,3)9(14)8-10(15)13(6,7)16-12(8,4)5/h8H,1-7H3
InChIKeyRGTFWKGUDARYCA-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.37
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 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one (CID 79917628) is 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one is CC(C)(C)C(=O)C1C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is RGTFWKGUDARYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(2,3)9(14)8-10(15)13(6,7)16-12(8,4)5/h8H,1-7H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79917628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).