1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

C11H18N2O3 — CID 79604309

IUPAC1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCOC(C)c1noc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H18N2O3/c1-7(15-5)10-12-9(16-13-10)6-8(14)11(2,3)4/h7H,6H2,1-5H3
InChIKeyGYOCDIJWWXOAGS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.93
Rot. Bonds4

About 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (PubChem CID 79604309) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
PubChem CID79604309
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCOC(C)c1noc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H18N2O3/c1-7(15-5)10-12-9(16-13-10)6-8(14)11(2,3)4/h7H,6H2,1-5H3
InChIKeyGYOCDIJWWXOAGS-UHFFFAOYSA-N
XLogP1.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 71755379
2-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570818
(2S)-2-amino-N-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119818603
1-[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 95757338
(1S)-1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 79604650
4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 79616272
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethyl-N-propylbutan-2-amine
CID 79604811
3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525804
(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119900031
1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 111824466
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 79604897
cis-(1S,2R)-2-[[3-[(1R)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125132563

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (CID 79604309) is 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is COC(C)c1noc(CC(=O)C(C)(C)C)n1.
What is the InChIKey of 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The InChIKey is GYOCDIJWWXOAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(15-5)10-12-9(16-13-10)6-8(14)11(2,3)4/h7H,6H2,1-5H3.
What are the key properties of 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one has a molecular weight of 226.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 79604309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).