4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C12H18N2O3 — CID 106815656

IUPAC4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCOCCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C12H18N2O3/c1-2-16-8-7-11-13-12(17-14-11)9-3-5-10(15)6-4-9/h9H,2-8H2,1H3
InChIKeyNJFOGINPEYVAAB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.88
Rot. Bonds5

About 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 106815656) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID106815656
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCOCCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C12H18N2O3/c1-2-16-8-7-11-13-12(17-14-11)9-3-5-10(15)6-4-9/h9H,2-8H2,1H3
InChIKeyNJFOGINPEYVAAB-UHFFFAOYSA-N
XLogP1.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 103150917
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
3-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106814652
3-(2-ethoxyethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 106814721
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
3-(2-ethoxyethyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106814813
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780291
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780269
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55203544
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 106815656) is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CCOCCc1noc(C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is NJFOGINPEYVAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-16-8-7-11-13-12(17-14-11)9-3-5-10(15)6-4-9/h9H,2-8H2,1H3.
What are the key properties of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 238.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 106815656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).