2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid

C12H22N4O2 — CID 66040793

IUPAC2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCCCCCc1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-7-8-9-10-13-14-15-16(10)12(2,3)11(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyHJVNFEOQHHEXRG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds8

About 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid

2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid (PubChem CID 66040793) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid
PubChem CID66040793
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid
SMILESCCCCCCCc1nnnn1C(C)(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-7-8-9-10-13-14-15-16(10)12(2,3)11(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyHJVNFEOQHHEXRG-UHFFFAOYSA-N
XLogP2.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid (CID 66040793) is 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid is CCCCCCCc1nnnn1C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is HJVNFEOQHHEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-4-5-6-7-8-9-10-13-14-15-16(10)12(2,3)11(17)18/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid?
2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptyltetrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66040793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).