3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid

C9H16N4O2 — CID 66045315

IUPAC3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCC(C)c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-4-6(2)8-10-11-12-13(8)5-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLXHOVKFSHJRDCL-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.91
Rot. Bonds5

About 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid

3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 66045315) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID66045315
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCC(C)c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-4-6(2)8-10-11-12-13(8)5-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLXHOVKFSHJRDCL-UHFFFAOYSA-N
XLogP0.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid (CID 66045315) is 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid is CCC(C)c1nnnn1CC(C)C(=O)O.
What is the InChIKey of 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is LXHOVKFSHJRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-6(2)8-10-11-12-13(8)5-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid?
3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butan-2-yltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).