2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one

C11H18N2O2 — CID 63718735

IUPAC2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)c1nc(C(C)CC)no1
InChIInChI=1S/C11H18N2O2/c1-5-7(3)10-12-11(15-13-10)8(4)9(14)6-2/h7-8H,5-6H2,1-4H3
InChIKeyZIIVWAVUCUVVEG-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.67
Rot. Bonds5

About 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one

2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one (PubChem CID 63718735) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
PubChem CID63718735
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)c1nc(C(C)CC)no1
InChIInChI=1S/C11H18N2O2/c1-5-7(3)10-12-11(15-13-10)8(4)9(14)6-2/h7-8H,5-6H2,1-4H3
InChIKeyZIIVWAVUCUVVEG-UHFFFAOYSA-N
XLogP2.67
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 116732543
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 64533837
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
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79964177
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine
CID 63717020
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 80610154
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054
3-butan-2-yl-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63771158
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 55231273
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63560275

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one?
The IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one (CID 63718735) is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one.
What is the SMILES notation for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one?
The canonical SMILES for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one is CCC(=O)C(C)c1nc(C(C)CC)no1.
What is the InChIKey of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one?
The InChIKey is ZIIVWAVUCUVVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-7(3)10-12-11(15-13-10)8(4)9(14)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one?
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one has a molecular weight of 210.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one is sourced from PubChem (CID 63718735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).