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

C16H26N2O3 — CID 116780409

IUPAC3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCOC1(c2noc(C(CC)C(C)=O)n2)CCC(C)CC1
InChIInChI=1S/C16H26N2O3/c1-5-13(12(4)19)14-17-15(18-21-14)16(20-6-2)9-7-11(3)8-10-16/h11,13H,5-10H2,1-4H3
InChIKeyPQKNNGWAKNSKHT-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.59
Rot. Bonds6

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

3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 116780409) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID116780409
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCOC1(c2noc(C(CC)C(C)=O)n2)CCC(C)CC1
InChIInChI=1S/C16H26N2O3/c1-5-13(12(4)19)14-17-15(18-21-14)16(20-6-2)9-7-11(3)8-10-16/h11,13H,5-10H2,1-4H3
InChIKeyPQKNNGWAKNSKHT-UHFFFAOYSA-N
XLogP3.59
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 116780426
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781360
3-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 116780307
1-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 116742600
3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780415
ethyl 2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116704706
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116742661
4-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781736
2-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 116780801
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116742591
1-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116741506

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 116780409) is 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCOC1(c2noc(C(CC)C(C)=O)n2)CCC(C)CC1.
What is the InChIKey of 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is PQKNNGWAKNSKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-13(12(4)19)14-17-15(18-21-14)16(20-6-2)9-7-11(3)8-10-16/h11,13H,5-10H2,1-4H3.
What are the key properties of 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 116780409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).