ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate

C12H20N2O4 — CID 116744036

IUPACethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C(CC)(CC)OC)no1
InChIInChI=1S/C12H20N2O4/c1-5-12(6-2,16-4)11-13-9(18-14-11)8-10(15)17-7-3/h5-8H2,1-4H3
InChIKeyRIPKHWHVEHTHCV-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.84
Rot. Bonds7

About ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 116744036) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID116744036
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C(CC)(CC)OC)no1
InChIInChI=1S/C12H20N2O4/c1-5-12(6-2,16-4)11-13-9(18-14-11)8-10(15)17-7-3/h5-8H2,1-4H3
InChIKeyRIPKHWHVEHTHCV-UHFFFAOYSA-N
XLogP1.84
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116780257
[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116741094
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116780262
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 116744032
ethyl 2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79004032
ethyl 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475312
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116741088
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
2-[[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483677
2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436718
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116743989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate (CID 116744036) is ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(C(CC)(CC)OC)no1.
What is the InChIKey of ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is RIPKHWHVEHTHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-12(6-2,16-4)11-13-9(18-14-11)8-10(15)17-7-3/h5-8H2,1-4H3.
What are the key properties of ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 116744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).