3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid

C12H22N4O2 — CID 114754261

IUPAC3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
SMILESCCCCCCc1nnnn1C(C)C(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-7-8-11-13-14-15-16(11)10(3)9(2)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZWSYVCXLGXZPAI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds8

About 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid

3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid (PubChem CID 114754261) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
PubChem CID114754261
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
SMILESCCCCCCc1nnnn1C(C)C(C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-4-5-6-7-8-11-13-14-15-16(11)10(3)9(2)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZWSYVCXLGXZPAI-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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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Related Compounds

3-(5-nonyltetrazol-1-yl)butanoic acid
CID 66043035
2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
CID 114754247
2-[5-(3-methylbutyl)tetrazol-1-yl]propanoic acid
CID 66041379
2-(5-propan-2-yltetrazol-1-yl)hexanoic acid
CID 82226143
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
2-(1-propan-2-yltetrazol-5-yl)ethylcarbamic acid
CID 68755649
2-methyl-3-(5-propyltetrazol-1-yl)propanoic acid
CID 66046752
2-methyl-3-[5-(2-methyl-1,3-thiazol-5-yl)tetrazol-1-yl]butanoic acid
CID 114031520
N-[(1-heptan-2-yltetrazol-5-yl)methyl]ethanamine
CID 62761889
5-hexyl-1-(1,1,2,2,2-pentafluoroethyl)tetrazole
CID 87665284
2-(2-heptadecylimidazol-1-yl)butanedioic acid
CID 71319367

Frequently Asked Questions

What is the IUPAC name of 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid (CID 114754261) is 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid is CCCCCCc1nnnn1C(C)C(C)C(=O)O.
What is the InChIKey of 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid?
The InChIKey is ZWSYVCXLGXZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-4-5-6-7-8-11-13-14-15-16(11)10(3)9(2)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid?
3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 114754261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).