4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one

C11H14O3 — CID 135041046

IUPAC4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one
SMILESCc1cc(C(=O)C(C)(C)C)cc(=O)o1
InChIInChI=1S/C11H14O3/c1-7-5-8(6-9(12)14-7)10(13)11(2,3)4/h5-6H,1-4H3
InChIKeyWOGYHAWUIWZVAL-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.18
Rot. Bonds1

About 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one

4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one (PubChem CID 135041046) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one
PubChem CID135041046
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one
SMILESCc1cc(C(=O)C(C)(C)C)cc(=O)o1
InChIInChI=1S/C11H14O3/c1-7-5-8(6-9(12)14-7)10(13)11(2,3)4/h5-6H,1-4H3
InChIKeyWOGYHAWUIWZVAL-UHFFFAOYSA-N
XLogP2.18
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one (CID 135041046) is 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one is Cc1cc(C(=O)C(C)(C)C)cc(=O)o1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one?
The InChIKey is WOGYHAWUIWZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-8(6-9(12)14-7)10(13)11(2,3)4/h5-6H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one?
4-(2,2-dimethylpropanoyl)-6-methylpyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.18, 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)-6-methylpyran-2-one is sourced from PubChem (CID 135041046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).