3-(1-octadecyltetrazol-5-yl)propanoic acid

C22H42N4O2 — CID 162532467

IUPAC3-(1-octadecyltetrazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCn1nnnc1CCC(=O)O
InChIInChI=1S/C22H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21(23-24-25-26)18-19-22(27)28/h2-20H2,1H3,(H,27,28)
InChIKeySZVCAPDXHNJCST-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.95
Rot. Bonds20

About 3-(1-octadecyltetrazol-5-yl)propanoic acid

3-(1-octadecyltetrazol-5-yl)propanoic acid (PubChem CID 162532467) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 3-(1-octadecyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-octadecyltetrazol-5-yl)propanoic acid
PubChem CID162532467
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC Name3-(1-octadecyltetrazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCn1nnnc1CCC(=O)O
InChIInChI=1S/C22H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21(23-24-25-26)18-19-22(27)28/h2-20H2,1H3,(H,27,28)
InChIKeySZVCAPDXHNJCST-UHFFFAOYSA-N
XLogP5.95
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.95
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-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
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CID 67260727
3-(1-but-3-enyltetrazol-5-yl)propanoic acid
CID 84758895
3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid
CID 84758869
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
2-[(1-butyltetrazol-5-yl)methyl-methylamino]propanoic acid
CID 62637803
4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid
CID 84750964
2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
CID 114754247
3-(5-decyltetrazol-1-yl)propyl-triethoxysilane
CID 142547984
4-[5-(2,3,3-trimethylbutyl)tetrazol-1-yl]butanoic acid
CID 66046773
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(cyclopentylmethyl)tetrazol-5-yl]propanoic acid
CID 84689166

Frequently Asked Questions

What is the IUPAC name of 3-(1-octadecyltetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(1-octadecyltetrazol-5-yl)propanoic acid (CID 162532467) is 3-(1-octadecyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-octadecyltetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(1-octadecyltetrazol-5-yl)propanoic acid is CCCCCCCCCCCCCCCCCCn1nnnc1CCC(=O)O.
What is the InChIKey of 3-(1-octadecyltetrazol-5-yl)propanoic acid?
The InChIKey is SZVCAPDXHNJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21(23-24-25-26)18-19-22(27)28/h2-20H2,1H3,(H,27,28).
What are the key properties of 3-(1-octadecyltetrazol-5-yl)propanoic acid?
3-(1-octadecyltetrazol-5-yl)propanoic acid has a molecular weight of 394.60 g/mol, XLogP of 5.95, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-octadecyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 162532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).