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

C9H17NO3 — CID 13158003

IUPAC5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole
SMILESCCOC(OCC)C1CC(C)=NO1
InChIInChI=1S/C9H17NO3/c1-4-11-9(12-5-2)8-6-7(3)10-13-8/h8-9H,4-6H2,1-3H3
InChIKeyHFOQEBVEJQNOPD-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.55
Rot. Bonds5

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

5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 13158003) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole
PubChem CID13158003
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole
SMILESCCOC(OCC)C1CC(C)=NO1
InChIInChI=1S/C9H17NO3/c1-4-11-9(12-5-2)8-6-7(3)10-13-8/h8-9H,4-6H2,1-3H3
InChIKeyHFOQEBVEJQNOPD-UHFFFAOYSA-N
XLogP1.55
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.55
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 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole (CID 13158003) is 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole is CCOC(OCC)C1CC(C)=NO1.
What is the InChIKey of 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is HFOQEBVEJQNOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-11-9(12-5-2)8-6-7(3)10-13-8/h8-9H,4-6H2,1-3H3.
What are the key properties of 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole?
5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 187.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 13158003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).