3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

C11H18N2O4 — CID 116744032

IUPAC3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCCC(CC)(OC)c1noc(CCC(=O)O)n1
InChIInChI=1S/C11H18N2O4/c1-4-11(5-2,16-3)10-12-8(17-13-10)6-7-9(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyZIZJQCZNOOMOOL-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.75
Rot. Bonds7

About 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 116744032) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID116744032
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCCC(CC)(OC)c1noc(CCC(=O)O)n1
InChIInChI=1S/C11H18N2O4/c1-4-11(5-2,16-3)10-12-8(17-13-10)6-7-9(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyZIZJQCZNOOMOOL-UHFFFAOYSA-N
XLogP1.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl 2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 116744036
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116780262
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116741088
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
CID 43446819
3-(3-methoxypentan-3-yl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 116741082
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 71755379
2-[[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483677
4-[3-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345094
4-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116740959
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 116744032) is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is CCC(CC)(OC)c1noc(CCC(=O)O)n1.
What is the InChIKey of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is ZIZJQCZNOOMOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-11(5-2,16-3)10-12-8(17-13-10)6-7-9(14)15/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 116744032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).