5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole

C12H17NO4 — CID 19992009

IUPAC5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole
SMILESCCCC12COC(c3ncoc3C)(OC1)OC2
InChIInChI=1S/C12H17NO4/c1-3-4-11-5-15-12(16-6-11,17-7-11)10-9(2)14-8-13-10/h8H,3-7H2,1-2H3
InChIKeyOXFHIKBHAPCBIX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.96
Rot. Bonds3

About 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole

5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole (PubChem CID 19992009) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole
PubChem CID19992009
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole
SMILESCCCC12COC(c3ncoc3C)(OC1)OC2
InChIInChI=1S/C12H17NO4/c1-3-4-11-5-15-12(16-6-11,17-7-11)10-9(2)14-8-13-10/h8H,3-7H2,1-2H3
InChIKeyOXFHIKBHAPCBIX-UHFFFAOYSA-N
XLogP1.96
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole 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 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole?
The IUPAC name of 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole (CID 19992009) is 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole?
The canonical SMILES for 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole is CCCC12COC(c3ncoc3C)(OC1)OC2.
What is the InChIKey of 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole?
The InChIKey is OXFHIKBHAPCBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-11-5-15-12(16-6-11,17-7-11)10-9(2)14-8-13-10/h8H,3-7H2,1-2H3.
What are the key properties of 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole?
5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole has a molecular weight of 239.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-1,3-oxazole is sourced from PubChem (CID 19992009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).