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

C12H21NO2 — CID 18680214

IUPAC4,4-diethyl-2-pentyl-1,3-oxazol-5-one
SMILESCCCCCC1=NC(CC)(CC)C(=O)O1
InChIInChI=1S/C12H21NO2/c1-4-7-8-9-10-13-12(5-2,6-3)11(14)15-10/h4-9H2,1-3H3
InChIKeyUBMKDNMTDQQRKH-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.08
Rot. Bonds6

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

4,4-diethyl-2-pentyl-1,3-oxazol-5-one (PubChem CID 18680214) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4,4-diethyl-2-pentyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4,4-diethyl-2-pentyl-1,3-oxazol-5-one
PubChem CID18680214
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4,4-diethyl-2-pentyl-1,3-oxazol-5-one
SMILESCCCCCC1=NC(CC)(CC)C(=O)O1
InChIInChI=1S/C12H21NO2/c1-4-7-8-9-10-13-12(5-2,6-3)11(14)15-10/h4-9H2,1-3H3
InChIKeyUBMKDNMTDQQRKH-UHFFFAOYSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-diethyl-2-pentyl-1,3-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

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-2-pentyl-1,3-oxazol-5-one?
The IUPAC name of 4,4-diethyl-2-pentyl-1,3-oxazol-5-one (CID 18680214) is 4,4-diethyl-2-pentyl-1,3-oxazol-5-one.
What is the SMILES notation for 4,4-diethyl-2-pentyl-1,3-oxazol-5-one?
The canonical SMILES for 4,4-diethyl-2-pentyl-1,3-oxazol-5-one is CCCCCC1=NC(CC)(CC)C(=O)O1.
What is the InChIKey of 4,4-diethyl-2-pentyl-1,3-oxazol-5-one?
The InChIKey is UBMKDNMTDQQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-7-8-9-10-13-12(5-2,6-3)11(14)15-10/h4-9H2,1-3H3.
What are the key properties of 4,4-diethyl-2-pentyl-1,3-oxazol-5-one?
4,4-diethyl-2-pentyl-1,3-oxazol-5-one has a molecular weight of 211.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-2-pentyl-1,3-oxazol-5-one is sourced from PubChem (CID 18680214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).