4-ethyl-3-propyl-4H-1,2-oxazol-5-one

C8H13NO2 — CID 45098999

IUPAC4-ethyl-3-propyl-4H-1,2-oxazol-5-one
SMILESCCCC1=NOC(=O)C1CC
InChIInChI=1S/C8H13NO2/c1-3-5-7-6(4-2)8(10)11-9-7/h6H,3-5H2,1-2H3
InChIKeyIBQCUXACMDWHFK-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.73
Rot. Bonds3

About 4-ethyl-3-propyl-4H-1,2-oxazol-5-one

4-ethyl-3-propyl-4H-1,2-oxazol-5-one (PubChem CID 45098999) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-ethyl-3-propyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-propyl-4H-1,2-oxazol-5-one
PubChem CID45098999
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-ethyl-3-propyl-4H-1,2-oxazol-5-one
SMILESCCCC1=NOC(=O)C1CC
InChIInChI=1S/C8H13NO2/c1-3-5-7-6(4-2)8(10)11-9-7/h6H,3-5H2,1-2H3
InChIKeyIBQCUXACMDWHFK-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-propyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-ethyl-3-propyl-4H-1,2-oxazol-5-one (CID 45098999) is 4-ethyl-3-propyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-ethyl-3-propyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-ethyl-3-propyl-4H-1,2-oxazol-5-one is CCCC1=NOC(=O)C1CC.
What is the InChIKey of 4-ethyl-3-propyl-4H-1,2-oxazol-5-one?
The InChIKey is IBQCUXACMDWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-7-6(4-2)8(10)11-9-7/h6H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-3-propyl-4H-1,2-oxazol-5-one?
4-ethyl-3-propyl-4H-1,2-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-propyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 45098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).