3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid

C13H22N4O2 — CID 66047218

IUPAC3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C1CCCCCCC1)C(=O)O
InChIInChI=1S/C13H22N4O2/c1-10(13(18)19)9-17-12(14-15-16-17)11-7-5-3-2-4-6-8-11/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyQKOBAVCCNMEJPU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.22
Rot. Bonds4

About 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid

3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 66047218) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID66047218
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C1CCCCCCC1)C(=O)O
InChIInChI=1S/C13H22N4O2/c1-10(13(18)19)9-17-12(14-15-16-17)11-7-5-3-2-4-6-8-11/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyQKOBAVCCNMEJPU-UHFFFAOYSA-N
XLogP2.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid (CID 66047218) is 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid is CC(Cn1nnnc1C1CCCCCCC1)C(=O)O.
What is the InChIKey of 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is QKOBAVCCNMEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(13(18)19)9-17-12(14-15-16-17)11-7-5-3-2-4-6-8-11/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid?
3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclooctyltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66047218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).