2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid

C14H26N4O2 — CID 114754247

IUPAC2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
SMILESCCCCCCc1nnnn1CC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26N4O2/c1-4-5-6-7-8-13-15-16-17-18(13)10-12(14(19)20)9-11(2)3/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyDLOGKJFGXRIQBH-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.54
Rot. Bonds10

About 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid

2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid (PubChem CID 114754247) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
PubChem CID114754247
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
SMILESCCCCCCc1nnnn1CC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26N4O2/c1-4-5-6-7-8-13-15-16-17-18(13)10-12(14(19)20)9-11(2)3/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyDLOGKJFGXRIQBH-UHFFFAOYSA-N
XLogP2.54
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.54
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

2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 103213501
2-methyl-3-(5-propyltetrazol-1-yl)propanoic acid
CID 66046752
3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
CID 114754261
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
3-(5-nonyltetrazol-1-yl)butanoic acid
CID 66043035
2-[[5-(2-methoxypropan-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 103028689
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
5-(3-methylbutyl)-1-(2-methylpropyl)tetrazole
CID 137470788
2-[(1-butyltetrazol-5-yl)methyl-methylamino]propanoic acid
CID 62637803
2-[[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 104643311
2-[[5-(5-fluoro-3-pyridinyl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 104786748
2-nonyl-4-tridecylpentanedioic acid
CID 87929882

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid (CID 114754247) is 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid is CCCCCCc1nnnn1CC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid?
The InChIKey is DLOGKJFGXRIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-4-5-6-7-8-13-15-16-17-18(13)10-12(14(19)20)9-11(2)3/h11-12H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid?
2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid has a molecular weight of 282.39 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 114754247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).