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

C8H13NO2 — CID 91619468

IUPAC4-butyl-3-methyl-4H-1,2-oxazol-5-one
SMILESCCCCC1C(=O)ON=C1C
InChIInChI=1S/C8H13NO2/c1-3-4-5-7-6(2)9-11-8(7)10/h7H,3-5H2,1-2H3
InChIKeyDFQOOUMJWCFEDR-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.73
Rot. Bonds3

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

4-butyl-3-methyl-4H-1,2-oxazol-5-one (PubChem CID 91619468) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-butyl-3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-butyl-3-methyl-4H-1,2-oxazol-5-one
PubChem CID91619468
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-butyl-3-methyl-4H-1,2-oxazol-5-one
SMILESCCCCC1C(=O)ON=C1C
InChIInChI=1S/C8H13NO2/c1-3-4-5-7-6(2)9-11-8(7)10/h7H,3-5H2,1-2H3
InChIKeyDFQOOUMJWCFEDR-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Propan-2-yl)-4,5-dihydro-1,2-oxazol-5-one
CID 13351033
3-(2-methylpropyl)-4H-1,2-oxazol-5-one
CID 58439480
3-Cyclopropyl-4,5-dihydro-1,2-oxazol-5-one
CID 11040700
3-(3-Methylbutyl)-4,5-dihydro-1,2-oxazol-5-one
CID 137648546
3-Cyclobutyl-4,5-dihydro-1,2-oxazol-5-one
CID 83845394
4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
CID 12665307
cyclopentanone O-cyclohexylcarbonyloxime
CID 129750187
Ethyl [2-(hydroxyimino)cyclopentyl]acetate
CID 6393794
3-Acetyl hexanedioic acid, methyl ester, methoxime, anti
CID 91749502
3-(3-methylpentan-3-yl)-4H-1,2-oxazol-5-one
CID 11030252
Cyclopentanecarboxylicacid, 3-(hydroxyimino)-
CID 239216
methyl (2E)-2-hydroxyiminocyclopentane-1-carboxylate
CID 15297219

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-butyl-3-methyl-4H-1,2-oxazol-5-one (CID 91619468) is 4-butyl-3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-butyl-3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-butyl-3-methyl-4H-1,2-oxazol-5-one is CCCCC1C(=O)ON=C1C.
What is the InChIKey of 4-butyl-3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is DFQOOUMJWCFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-7-6(2)9-11-8(7)10/h7H,3-5H2,1-2H3.
What are the key properties of 4-butyl-3-methyl-4H-1,2-oxazol-5-one?
4-butyl-3-methyl-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-butyl-3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 91619468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).