2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one

C9H15NO2 — CID 15438681

IUPAC2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC(C)(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C9H15NO2/c1-8(2,3)6-10-9(4,5)7(11)12-6/h1-5H3
InChIKeyODMOCVKHXJKTNU-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.77
Rot. Bonds

About 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one

2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 15438681) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID15438681
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC(C)(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C9H15NO2/c1-8(2,3)6-10-9(4,5)7(11)12-6/h1-5H3
InChIKeyODMOCVKHXJKTNU-UHFFFAOYSA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one (CID 15438681) is 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one is CC(C)(C)C1=NC(C)(C)C(=O)O1.
What is the InChIKey of 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is ODMOCVKHXJKTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(2,3)6-10-9(4,5)7(11)12-6/h1-5H3.
What are the key properties of 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one?
2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 15438681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).