4,4-diethyl-3-methyl-1,2-oxazol-5-one

C8H13NO2 — CID 13118801

IUPAC4,4-diethyl-3-methyl-1,2-oxazol-5-one
SMILESCCC1(CC)C(=O)ON=C1C
InChIInChI=1S/C8H13NO2/c1-4-8(5-2)6(3)9-11-7(8)10/h4-5H2,1-3H3
InChIKeyALEQDYYXLKHWEN-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.73
Rot. Bonds2

About 4,4-diethyl-3-methyl-1,2-oxazol-5-one

4,4-diethyl-3-methyl-1,2-oxazol-5-one (PubChem CID 13118801) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4,4-diethyl-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4,4-diethyl-3-methyl-1,2-oxazol-5-one
PubChem CID13118801
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4,4-diethyl-3-methyl-1,2-oxazol-5-one
SMILESCCC1(CC)C(=O)ON=C1C
InChIInChI=1S/C8H13NO2/c1-4-8(5-2)6(3)9-11-7(8)10/h4-5H2,1-3H3
InChIKeyALEQDYYXLKHWEN-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 4,4-diethyl-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4,4-diethyl-3-methyl-1,2-oxazol-5-one (CID 13118801) is 4,4-diethyl-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4,4-diethyl-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4,4-diethyl-3-methyl-1,2-oxazol-5-one is CCC1(CC)C(=O)ON=C1C.
What is the InChIKey of 4,4-diethyl-3-methyl-1,2-oxazol-5-one?
The InChIKey is ALEQDYYXLKHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-8(5-2)6(3)9-11-7(8)10/h4-5H2,1-3H3.
What are the key properties of 4,4-diethyl-3-methyl-1,2-oxazol-5-one?
4,4-diethyl-3-methyl-1,2-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 13118801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).