3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole

C12H23NO3 — CID 13358879

IUPAC3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESCCCCC1=NOC(C(OCC)OCC)C1
InChIInChI=1S/C12H23NO3/c1-4-7-8-10-9-11(16-13-10)12(14-5-2)15-6-3/h11-12H,4-9H2,1-3H3
InChIKeyJGAJUEURJAWJPI-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.72
Rot. Bonds8

About 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole

3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 13358879) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole
PubChem CID13358879
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole
SMILESCCCCC1=NOC(C(OCC)OCC)C1
InChIInChI=1S/C12H23NO3/c1-4-7-8-10-9-11(16-13-10)12(14-5-2)15-6-3/h11-12H,4-9H2,1-3H3
InChIKeyJGAJUEURJAWJPI-UHFFFAOYSA-N
XLogP2.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole (CID 13358879) is 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole is CCCCC1=NOC(C(OCC)OCC)C1.
What is the InChIKey of 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is JGAJUEURJAWJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-8-10-9-11(16-13-10)12(14-5-2)15-6-3/h11-12H,4-9H2,1-3H3.
What are the key properties of 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole?
3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 229.32 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(diethoxymethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 13358879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).