2-butyl-4-methyl-4H-1,3-oxazol-5-one

C8H13NO2 — CID 130151622

IUPAC2-butyl-4-methyl-4H-1,3-oxazol-5-one
SMILESCCCCC1=NC(C)C(=O)O1
InChIInChI=1S/C8H13NO2/c1-3-4-5-7-9-6(2)8(10)11-7/h6H,3-5H2,1-2H3
InChIKeyLTALPAWAYGIDDG-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.52
Rot. Bonds3

About 2-butyl-4-methyl-4H-1,3-oxazol-5-one

2-butyl-4-methyl-4H-1,3-oxazol-5-one (PubChem CID 130151622) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-butyl-4-methyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-butyl-4-methyl-4H-1,3-oxazol-5-one
PubChem CID130151622
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-butyl-4-methyl-4H-1,3-oxazol-5-one
SMILESCCCCC1=NC(C)C(=O)O1
InChIInChI=1S/C8H13NO2/c1-3-4-5-7-9-6(2)8(10)11-7/h6H,3-5H2,1-2H3
InChIKeyLTALPAWAYGIDDG-UHFFFAOYSA-N
XLogP1.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-4H-1,3-oxazol-5-one?
The IUPAC name of 2-butyl-4-methyl-4H-1,3-oxazol-5-one (CID 130151622) is 2-butyl-4-methyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-butyl-4-methyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-butyl-4-methyl-4H-1,3-oxazol-5-one is CCCCC1=NC(C)C(=O)O1.
What is the InChIKey of 2-butyl-4-methyl-4H-1,3-oxazol-5-one?
The InChIKey is LTALPAWAYGIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-7-9-6(2)8(10)11-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-4H-1,3-oxazol-5-one?
2-butyl-4-methyl-4H-1,3-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 130151622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).