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

C8H13NO2 — CID 45086668

IUPAC4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one
SMILESCC(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C8H13NO2/c1-5(2)6-9-8(3,4)7(10)11-6/h5H,1-4H3
InChIKeyOCNKAWIBGICPLX-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.38
Rot. Bonds1

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

4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one (PubChem CID 45086668) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one
PubChem CID45086668
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one
SMILESCC(C)C1=NC(C)(C)C(=O)O1
InChIInChI=1S/C8H13NO2/c1-5(2)6-9-8(3,4)7(10)11-6/h5H,1-4H3
InChIKeyOCNKAWIBGICPLX-UHFFFAOYSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one (CID 45086668) is 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one is CC(C)C1=NC(C)(C)C(=O)O1.
What is the InChIKey of 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one?
The InChIKey is OCNKAWIBGICPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(2)6-9-8(3,4)7(10)11-6/h5H,1-4H3.
What are the key properties of 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one?
4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-propan-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 45086668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).