3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C16H26N2O2 — CID 65390542

IUPAC3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCCC1CCC(c2noc(C(C(C)=O)C(C)C)n2)CC1
InChIInChI=1S/C16H26N2O2/c1-5-12-6-8-13(9-7-12)15-17-16(20-18-15)14(10(2)3)11(4)19/h10,12-14H,5-9H2,1-4H3
InChIKeySSADQRSUWNRKTJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.08
Rot. Bonds5

About 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 65390542) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID65390542
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCCC1CCC(c2noc(C(C(C)=O)C(C)C)n2)CC1
InChIInChI=1S/C16H26N2O2/c1-5-12-6-8-13(9-7-12)15-17-16(20-18-15)14(10(2)3)11(4)19/h10,12-14H,5-9H2,1-4H3
InChIKeySSADQRSUWNRKTJ-UHFFFAOYSA-N
XLogP4.08
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345426
4-methyl-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65402610
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673
3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500564
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65393257
(1S)-3-amino-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837001
3-amino-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837002
3-[3-(dicyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 112743797
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054
(1S)-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144988
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65395345
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085874

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 65390542) is 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CCC1CCC(c2noc(C(C(C)=O)C(C)C)n2)CC1.
What is the InChIKey of 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is SSADQRSUWNRKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-12-6-8-13(9-7-12)15-17-16(20-18-15)14(10(2)3)11(4)19/h10,12-14H,5-9H2,1-4H3.
What are the key properties of 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 278.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 65390542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).