3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one

C11H20N2O2 — CID 167806429

IUPAC3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CC(C)CC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-8(6-11(3,4)5)7-13-9(2)12-15-10(13)14/h8H,6-7H2,1-5H3
InChIKeyGPPODGZNNKFHKL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.22
Rot. Bonds3

About 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one

3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one (PubChem CID 167806429) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one
PubChem CID167806429
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CC(C)CC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-8(6-11(3,4)5)7-13-9(2)12-15-10(13)14/h8H,6-7H2,1-5H3
InChIKeyGPPODGZNNKFHKL-UHFFFAOYSA-N
XLogP2.22
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-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 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one (CID 167806429) is 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one is Cc1noc(=O)n1CC(C)CC(C)(C)C.
What is the InChIKey of 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one?
The InChIKey is GPPODGZNNKFHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-8(6-11(3,4)5)7-13-9(2)12-15-10(13)14/h8H,6-7H2,1-5H3.
What are the key properties of 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one?
3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167806429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).