3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole

C11H20N2O3 — CID 63771158

IUPAC3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C(C)CC)no1
InChIInChI=1S/C11H20N2O3/c1-5-8(4)9-12-10(16-13-9)11(14-6-2)15-7-3/h8,11H,5-7H2,1-4H3
InChIKeyBOMWQXIGWCGEOL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.65
Rot. Bonds7

About 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole

3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole (PubChem CID 63771158) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole
PubChem CID63771158
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C(C)CC)no1
InChIInChI=1S/C11H20N2O3/c1-5-8(4)9-12-10(16-13-9)11(14-6-2)15-7-3/h8,11H,5-7H2,1-4H3
InChIKeyBOMWQXIGWCGEOL-UHFFFAOYSA-N
XLogP2.65
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diethoxymethyl)-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 79605448
5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
CID 63772870
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine
CID 63717020
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63716697
5-[(2R)-butan-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 90326086
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116733133
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 63718735
5-(diethoxymethyl)-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65390284
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 55231273
3-butan-2-yl-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 63717997
(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900343
5-(diethoxymethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 55243254

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole (CID 63771158) is 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(C(C)CC)no1.
What is the InChIKey of 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is BOMWQXIGWCGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-8(4)9-12-10(16-13-9)11(14-6-2)15-7-3/h8,11H,5-7H2,1-4H3.
What are the key properties of 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole?
3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 228.29 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63771158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).