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

C14H22N2O2 — CID 65390677

IUPAC4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CCC(C)(C)CC2)no1
InChIInChI=1S/C14H22N2O2/c1-10(17)4-5-12-15-13(16-18-12)11-6-8-14(2,3)9-7-11/h11H,4-9H2,1-3H3
InChIKeyFRHKZUPJLPAOAV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.28
Rot. Bonds4

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

4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65390677) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65390677
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CCC(C)(C)CC2)no1
InChIInChI=1S/C14H22N2O2/c1-10(17)4-5-12-15-13(16-18-12)11-6-8-14(2,3)9-7-11/h11H,4-9H2,1-3H3
InChIKeyFRHKZUPJLPAOAV-UHFFFAOYSA-N
XLogP3.28
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346459
4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65412635
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65333430
methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475090
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65390085
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65391274
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845855
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
1-cyclopropyl-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65391668
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166211937
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 65392265

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65390677) is 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(C2CCC(C)(C)CC2)no1.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is FRHKZUPJLPAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(17)4-5-12-15-13(16-18-12)11-6-8-14(2,3)9-7-11/h11H,4-9H2,1-3H3.
What are the key properties of 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65390677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).