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

C14H24N2O4 — CID 21064628

IUPACmethyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCCO)no1
InChIInChI=1S/C14H24N2O4/c1-14(2,10-13(18)19-3)9-12-15-11(16-20-12)7-5-4-6-8-17/h17H,4-10H2,1-3H3
InChIKeyVXIQJXBAPPOKTO-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.91
Rot. Bonds9

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

methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (PubChem CID 21064628) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
PubChem CID21064628
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCCO)no1
InChIInChI=1S/C14H24N2O4/c1-14(2,10-13(18)19-3)9-12-15-11(16-20-12)7-5-4-6-8-17/h17H,4-10H2,1-3H3
InChIKeyVXIQJXBAPPOKTO-UHFFFAOYSA-N
XLogP1.91
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.91
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-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The IUPAC name of methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (CID 21064628) is methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is COC(=O)CC(C)(C)Cc1nc(CCCCCO)no1.
What is the InChIKey of methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The InChIKey is VXIQJXBAPPOKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-14(2,10-13(18)19-3)9-12-15-11(16-20-12)7-5-4-6-8-17/h17H,4-10H2,1-3H3.
What are the key properties of methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate has a molecular weight of 284.36 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-hydroxypentyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 21064628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).