2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one

C9H15NO2 — CID 20781541

IUPAC2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one
SMILESCCC(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C9H15NO2/c1-5-6(2)7-10-9(3,4)8(11)12-7/h6H,5H2,1-4H3
InChIKeyOFWXGBOHNGNENG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.77
Rot. Bonds2

About 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one

2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 20781541) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID20781541
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one
SMILESCCC(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C9H15NO2/c1-5-6(2)7-10-9(3,4)8(11)12-7/h6H,5H2,1-4H3
InChIKeyOFWXGBOHNGNENG-UHFFFAOYSA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one (CID 20781541) is 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one is CCC(C)C1=NC(C)(C)C(=O)O1.
What is the InChIKey of 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is OFWXGBOHNGNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6(2)7-10-9(3,4)8(11)12-7/h6H,5H2,1-4H3.
What are the key properties of 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one?
2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 20781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).