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

C13H22N2O3 — CID 116732705

IUPAC3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCOC(c1noc(C(C)C(C)=O)n1)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-17-10(13(4,5)6)11-14-12(18-15-11)8(2)9(3)16/h8,10H,7H2,1-6H3
InChIKeyQQUGBMQRRIUMBI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.89
Rot. Bonds5

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

3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 116732705) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID116732705
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCOC(c1noc(C(C)C(C)=O)n1)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-17-10(13(4,5)6)11-14-12(18-15-11)8(2)9(3)16/h8,10H,7H2,1-6H3
InChIKeyQQUGBMQRRIUMBI-UHFFFAOYSA-N
XLogP2.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 116732705) is 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCOC(c1noc(C(C)C(C)=O)n1)C(C)(C)C.
What is the InChIKey of 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is QQUGBMQRRIUMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7-17-10(13(4,5)6)11-14-12(18-15-11)8(2)9(3)16/h8,10H,7H2,1-6H3.
What are the key properties of 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 116732705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).