3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid

C12H20N2O3 — CID 62963992

IUPAC3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
SMILESCCCC(C)c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O3/c1-4-5-9(3)12-14-13-10(17-12)6-8(2)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyVEJUGRORCFNANH-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.63
Rot. Bonds7

About 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid

3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid (PubChem CID 62963992) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
PubChem CID62963992
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
SMILESCCCC(C)c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O3/c1-4-5-9(3)12-14-13-10(17-12)6-8(2)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyVEJUGRORCFNANH-UHFFFAOYSA-N
XLogP2.63
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid (CID 62963992) is 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid is CCCC(C)c1nnc(CC(C)CC(=O)O)o1.
What is the InChIKey of 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid?
The InChIKey is VEJUGRORCFNANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-5-9(3)12-14-13-10(17-12)6-8(2)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid?
3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid is sourced from PubChem (CID 62963992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).