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

C7H11NO2 — CID 57058800

IUPAC4-butyl-4H-1,3-oxazol-5-one
SMILESCCCCC1N=COC1=O
InChIInChI=1S/C7H11NO2/c1-2-3-4-6-7(9)10-5-8-6/h5-6H,2-4H2,1H3
InChIKeyUQQBIVIMTYLQRS-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.13
Rot. Bonds3

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

4-butyl-4H-1,3-oxazol-5-one (PubChem CID 57058800) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-butyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-butyl-4H-1,3-oxazol-5-one
PubChem CID57058800
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-butyl-4H-1,3-oxazol-5-one
SMILESCCCCC1N=COC1=O
InChIInChI=1S/C7H11NO2/c1-2-3-4-6-7(9)10-5-8-6/h5-6H,2-4H2,1H3
InChIKeyUQQBIVIMTYLQRS-UHFFFAOYSA-N
XLogP1.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-butyl-4H-1,3-oxazol-5-one (CID 57058800) is 4-butyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-butyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-butyl-4H-1,3-oxazol-5-one is CCCCC1N=COC1=O.
What is the InChIKey of 4-butyl-4H-1,3-oxazol-5-one?
The InChIKey is UQQBIVIMTYLQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-4-6-7(9)10-5-8-6/h5-6H,2-4H2,1H3.
What are the key properties of 4-butyl-4H-1,3-oxazol-5-one?
4-butyl-4H-1,3-oxazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 57058800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).