2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one

C14H20O3 — CID 1042674

IUPAC2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one
SMILESCC(C)(C)C(=O)c1c(C(C)(C)C)occc1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)11(16)10-9(15)7-8-17-12(10)14(4,5)6/h7-8H,1-6H3
InChIKeyRLQMAYDWENOWEM-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.17
Rot. Bonds1

About 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one

2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one (PubChem CID 1042674) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one.

Molecular Properties

Compound Name2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one
PubChem CID1042674
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one
SMILESCC(C)(C)C(=O)c1c(C(C)(C)C)occc1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)11(16)10-9(15)7-8-17-12(10)14(4,5)6/h7-8H,1-6H3
InChIKeyRLQMAYDWENOWEM-UHFFFAOYSA-N
XLogP3.17
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one?
The IUPAC name of 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one (CID 1042674) is 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one.
What is the SMILES notation for 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one?
The canonical SMILES for 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one is CC(C)(C)C(=O)c1c(C(C)(C)C)occc1=O.
What is the InChIKey of 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one?
The InChIKey is RLQMAYDWENOWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)11(16)10-9(15)7-8-17-12(10)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one?
2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one has a molecular weight of 236.31 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2,2-dimethylpropanoyl)pyran-4-one is sourced from PubChem (CID 1042674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).