2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

C12H18N2O6 — CID 116744107

IUPAC2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESCCOC1(c2noc(COCC(=O)O)n2)CCOCC1
InChIInChI=1S/C12H18N2O6/c1-2-19-12(3-5-17-6-4-12)11-13-9(20-14-11)7-18-8-10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyDQWLNUBUQRVBHK-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.71
Rot. Bonds7

About 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (PubChem CID 116744107) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
PubChem CID116744107
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESCCOC1(c2noc(COCC(=O)O)n2)CCOCC1
InChIInChI=1S/C12H18N2O6/c1-2-19-12(3-5-17-6-4-12)11-13-9(20-14-11)7-18-8-10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyDQWLNUBUQRVBHK-UHFFFAOYSA-N
XLogP0.71
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742308
4-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116742227
3-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780288
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742983
3-(4-ethoxyoxan-4-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116742254
N-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 116742319
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742645
3-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116742385
2-[[3-(1-ethoxycycloheptyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436752
3-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 116780755
2-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 116744145
2-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116742284

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (CID 116744107) is 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is CCOC1(c2noc(COCC(=O)O)n2)CCOCC1.
What is the InChIKey of 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The InChIKey is DQWLNUBUQRVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-2-19-12(3-5-17-6-4-12)11-13-9(20-14-11)7-18-8-10(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid has a molecular weight of 286.28 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is sourced from PubChem (CID 116744107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).