2-(diethoxymethyl)-1,3-oxazole

C8H13NO3 — CID 46942154

IUPAC2-(diethoxymethyl)-1,3-oxazole
SMILESCCOC(OCC)c1ncco1
InChIInChI=1S/C8H13NO3/c1-3-10-8(11-4-2)7-9-5-6-12-7/h5-6,8H,3-4H2,1-2H3
InChIKeyJMXBSNIVSPBLKD-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.75
Rot. Bonds5

About 2-(diethoxymethyl)-1,3-oxazole

2-(diethoxymethyl)-1,3-oxazole (PubChem CID 46942154) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(diethoxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(diethoxymethyl)-1,3-oxazole
PubChem CID46942154
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(diethoxymethyl)-1,3-oxazole
SMILESCCOC(OCC)c1ncco1
InChIInChI=1S/C8H13NO3/c1-3-10-8(11-4-2)7-9-5-6-12-7/h5-6,8H,3-4H2,1-2H3
InChIKeyJMXBSNIVSPBLKD-UHFFFAOYSA-N
XLogP1.75
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.75
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 2-(diethoxymethyl)-1,3-oxazole?
The IUPAC name of 2-(diethoxymethyl)-1,3-oxazole (CID 46942154) is 2-(diethoxymethyl)-1,3-oxazole.
What is the SMILES notation for 2-(diethoxymethyl)-1,3-oxazole?
The canonical SMILES for 2-(diethoxymethyl)-1,3-oxazole is CCOC(OCC)c1ncco1.
What is the InChIKey of 2-(diethoxymethyl)-1,3-oxazole?
The InChIKey is JMXBSNIVSPBLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-10-8(11-4-2)7-9-5-6-12-7/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-(diethoxymethyl)-1,3-oxazole?
2-(diethoxymethyl)-1,3-oxazole has a molecular weight of 171.20 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-1,3-oxazole is sourced from PubChem (CID 46942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).