[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate

C24H35N3O2 — CID 164576329

IUPAC[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C24H35N3O2/c1-5-6-7-8-9-10-11-12-13-23(28)29-19-21-18-27(26-25-21)22-16-14-20(15-17-22)24(2,3)4/h5,14-18H,1,6-13,19H2,2-4H3
InChIKeyLIDLMSUJMOCTCJ-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.91
Rot. Bonds12

About [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate

[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate (PubChem CID 164576329) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate
PubChem CID164576329
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C24H35N3O2/c1-5-6-7-8-9-10-11-12-13-23(28)29-19-21-18-27(26-25-21)22-16-14-20(15-17-22)24(2,3)4/h5,14-18H,1,6-13,19H2,2-4H3
InChIKeyLIDLMSUJMOCTCJ-UHFFFAOYSA-N
XLogP5.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate?
The IUPAC name of [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate (CID 164576329) is [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate?
The canonical SMILES for [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OCc1cn(-c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate?
The InChIKey is LIDLMSUJMOCTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-5-6-7-8-9-10-11-12-13-23(28)29-19-21-18-27(26-25-21)22-16-14-20(15-17-22)24(2,3)4/h5,14-18H,1,6-13,19H2,2-4H3.
What are the key properties of [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate?
[1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate has a molecular weight of 397.56 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)triazol-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 164576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).