2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid

C11H18N4O3 — CID 79788477

IUPAC2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1C1CCOCC1
InChIInChI=1S/C11H18N4O3/c1-3-11(2,10(16)17)15-9(12-13-14-15)8-4-6-18-7-5-8/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyCREKEFFAYNXMEH-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.78
Rot. Bonds4

About 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid

2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid (PubChem CID 79788477) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid
PubChem CID79788477
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1C1CCOCC1
InChIInChI=1S/C11H18N4O3/c1-3-11(2,10(16)17)15-9(12-13-14-15)8-4-6-18-7-5-8/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyCREKEFFAYNXMEH-UHFFFAOYSA-N
XLogP0.78
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid (CID 79788477) is 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid is CCC(C)(C(=O)O)n1nnnc1C1CCOCC1.
What is the InChIKey of 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is CREKEFFAYNXMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-11(2,10(16)17)15-9(12-13-14-15)8-4-6-18-7-5-8/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid?
2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-(oxan-4-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79788477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).