6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid

C14H18N4O2 — CID 82226289

IUPAC6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
SMILESCc1ccc(-c2nnnn2CCCCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O2/c1-11-6-8-12(9-7-11)14-15-16-17-18(14)10-4-2-3-5-13(19)20/h6-9H,2-5,10H2,1H3,(H,19,20)
InChIKeyRIZWHVKCSFJYCM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds7

About 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid

6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid (PubChem CID 82226289) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
PubChem CID82226289
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
SMILESCc1ccc(-c2nnnn2CCCCCC(=O)O)cc1
InChIInChI=1S/C14H18N4O2/c1-11-6-8-12(9-7-11)14-15-16-17-18(14)10-4-2-3-5-13(19)20/h6-9H,2-5,10H2,1H3,(H,19,20)
InChIKeyRIZWHVKCSFJYCM-UHFFFAOYSA-N
XLogP2.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
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 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid?
The IUPAC name of 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid (CID 82226289) is 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid is Cc1ccc(-c2nnnn2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid?
The InChIKey is RIZWHVKCSFJYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11-6-8-12(9-7-11)14-15-16-17-18(14)10-4-2-3-5-13(19)20/h6-9H,2-5,10H2,1H3,(H,19,20).
What are the key properties of 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid?
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid is sourced from PubChem (CID 82226289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).