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

C13H20N2O3 — CID 116732734

IUPAC2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCOC(C)(C)c1noc(C2CCCCC2=O)n1
InChIInChI=1S/C13H20N2O3/c1-4-17-13(2,3)12-14-11(18-15-12)9-7-5-6-8-10(9)16/h9H,4-8H2,1-3H3
InChIKeyPGXVKDUEWDPVEV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.57
Rot. Bonds4

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

2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 116732734) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID116732734
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCOC(C)(C)c1noc(C2CCCCC2=O)n1
InChIInChI=1S/C13H20N2O3/c1-4-17-13(2,3)12-14-11(18-15-12)9-7-5-6-8-10(9)16/h9H,4-8H2,1-3H3
InChIKeyPGXVKDUEWDPVEV-UHFFFAOYSA-N
XLogP2.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 116732734) is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CCOC(C)(C)c1noc(C2CCCCC2=O)n1.
What is the InChIKey of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is PGXVKDUEWDPVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-17-13(2,3)12-14-11(18-15-12)9-7-5-6-8-10(9)16/h9H,4-8H2,1-3H3.
What are the key properties of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 116732734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).