2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid

C12H22N4O2 — CID 82987859

IUPAC2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCC(CCC)c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-7-9(8-6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyKOBFMABWGNMFEP-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.18
Rot. Bonds7

About 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid

2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 82987859) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID82987859
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCC(CCC)c1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-7-9(8-6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyKOBFMABWGNMFEP-UHFFFAOYSA-N
XLogP2.18
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid (CID 82987859) is 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid is CCCC(CCC)c1nnnn1C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is KOBFMABWGNMFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-7-9(8-6-2)10-13-14-15-16(10)12(3,4)11(17)18/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid?
2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptan-4-yltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82987859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).