1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C12H20N2O3 — CID 116732618

IUPAC1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCOC(c1noc(CC(=O)CC)n1)C(C)C
InChIInChI=1S/C12H20N2O3/c1-5-9(15)7-10-13-12(14-17-10)11(8(3)4)16-6-2/h8,11H,5-7H2,1-4H3
InChIKeyGEIJUNMYLXNYMN-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one

1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 116732618) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID116732618
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCOC(c1noc(CC(=O)CC)n1)C(C)C
InChIInChI=1S/C12H20N2O3/c1-5-9(15)7-10-13-12(14-17-10)11(8(3)4)16-6-2/h8,11H,5-7H2,1-4H3
InChIKeyGEIJUNMYLXNYMN-UHFFFAOYSA-N
XLogP2.32
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Oxan-3-yl)-3-(propan-2-yloxymethyl)-1,2,4-oxadiazole
CID 75420781
5-(Oxolan-3-yl)-3-(propan-2-yloxymethyl)-1,2,4-oxadiazole
CID 75420782
5-Cyclobutyl-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1,2,4-oxadiazole
CID 58044413
5-Cyclobutyl-3-(1,1-difluoropropoxymethyl)-1,2,4-oxadiazole
CID 68083977
5-Cyclobutyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole
CID 68641256
5-Cyclobutyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole;ethane
CID 144307292
1,1,1-Trifluoro-3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230885
1,1,1-Trifluoro-3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345063
1,1-Difluoro-3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345205
1,1,1-Trifluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63743202
3-[3-(1-Ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 64533032
3-[3-(1-Ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 64533234

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 116732618) is 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCOC(c1noc(CC(=O)CC)n1)C(C)C.
What is the InChIKey of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is GEIJUNMYLXNYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-9(15)7-10-13-12(14-17-10)11(8(3)4)16-6-2/h8,11H,5-7H2,1-4H3.
What are the key properties of 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 240.30 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 116732618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).