methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate

C13H22N2O4 — CID 21064632

IUPACmethyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCO)no1
InChIInChI=1S/C13H22N2O4/c1-13(2,9-12(17)18-3)8-11-14-10(15-19-11)6-4-5-7-16/h16H,4-9H2,1-3H3
InChIKeyMWAYOLIHNYHLPY-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.52
Rot. Bonds8

About methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate

methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (PubChem CID 21064632) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
PubChem CID21064632
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCO)no1
InChIInChI=1S/C13H22N2O4/c1-13(2,9-12(17)18-3)8-11-14-10(15-19-11)6-4-5-7-16/h16H,4-9H2,1-3H3
InChIKeyMWAYOLIHNYHLPY-UHFFFAOYSA-N
XLogP1.52
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The IUPAC name of methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (CID 21064632) is methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is COC(=O)CC(C)(C)Cc1nc(CCCCO)no1.
What is the InChIKey of methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The InChIKey is MWAYOLIHNYHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,9-12(17)18-3)8-11-14-10(15-19-11)6-4-5-7-16/h16H,4-9H2,1-3H3.
What are the key properties of methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate has a molecular weight of 270.33 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-hydroxybutyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 21064632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).