1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C12H20N2O3 — CID 116732728

IUPAC1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(C(C)(C)OCC)no1
InChIInChI=1S/C12H20N2O3/c1-5-7-9(15)8-10-13-11(14-17-10)12(3,4)16-6-2/h5-8H2,1-4H3
InChIKeyVYVLVAJCDQPHET-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

About 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 116732728) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID116732728
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(C(C)(C)OCC)no1
InChIInChI=1S/C12H20N2O3/c1-5-7-9(15)8-10-13-11(14-17-10)12(3,4)16-6-2/h5-8H2,1-4H3
InChIKeyVYVLVAJCDQPHET-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 116732738
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106527167
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116743989
2-[1-[[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentyl]acetic acid
CID 116705047
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116704420
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733624
1-[[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 116704464
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780226
1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345065
1-cyclopropyl-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 116732991
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 116733616
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116780257

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 116732728) is 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(C(C)(C)OCC)no1.
What is the InChIKey of 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is VYVLVAJCDQPHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-7-9(15)8-10-13-11(14-17-10)12(3,4)16-6-2/h5-8H2,1-4H3.
What are the key properties of 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 116732728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).