1-(1,3-dioctoxyhex-5-enyl)benzotriazole

C28H47N3O2 — CID 3841171

IUPAC1-(1,3-dioctoxyhex-5-enyl)benzotriazole
SMILESC=CCC(CC(OCCCCCCCC)n1nnc2ccccc21)OCCCCCCCC
InChIInChI=1S/C28H47N3O2/c1-4-7-9-11-13-17-22-32-25(19-6-3)24-28(33-23-18-14-12-10-8-5-2)31-27-21-16-15-20-26(27)29-30-31/h6,15-16,20-21,25,28H,3-5,7-14,17-19,22-24H2,1-2H3
InChIKeyIEUPOKKAXVNTOA-UHFFFAOYSA-N
MW457.70 g/mol
LogP8.02
Rot. Bonds21

About 1-(1,3-dioctoxyhex-5-enyl)benzotriazole

1-(1,3-dioctoxyhex-5-enyl)benzotriazole (PubChem CID 3841171) has the molecular formula C28H47N3O2 and a molecular weight of 457.70 g/mol. Its IUPAC name is 1-(1,3-dioctoxyhex-5-enyl)benzotriazole.

Molecular Properties

Compound Name1-(1,3-dioctoxyhex-5-enyl)benzotriazole
PubChem CID3841171
Molecular FormulaC28H47N3O2
Molecular Weight457.70 g/mol
Exact Mass457.37
IUPAC Name1-(1,3-dioctoxyhex-5-enyl)benzotriazole
SMILESC=CCC(CC(OCCCCCCCC)n1nnc2ccccc21)OCCCCCCCC
InChIInChI=1S/C28H47N3O2/c1-4-7-9-11-13-17-22-32-25(19-6-3)24-28(33-23-18-14-12-10-8-5-2)31-27-21-16-15-20-26(27)29-30-31/h6,15-16,20-21,25,28H,3-5,7-14,17-19,22-24H2,1-2H3
InChIKeyIEUPOKKAXVNTOA-UHFFFAOYSA-N
XLogP8.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 58.02
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-(1,3-dioctoxyhex-5-enyl)benzotriazole?
The IUPAC name of 1-(1,3-dioctoxyhex-5-enyl)benzotriazole (CID 3841171) is 1-(1,3-dioctoxyhex-5-enyl)benzotriazole.
What is the SMILES notation for 1-(1,3-dioctoxyhex-5-enyl)benzotriazole?
The canonical SMILES for 1-(1,3-dioctoxyhex-5-enyl)benzotriazole is C=CCC(CC(OCCCCCCCC)n1nnc2ccccc21)OCCCCCCCC.
What is the InChIKey of 1-(1,3-dioctoxyhex-5-enyl)benzotriazole?
The InChIKey is IEUPOKKAXVNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O2/c1-4-7-9-11-13-17-22-32-25(19-6-3)24-28(33-23-18-14-12-10-8-5-2)31-27-21-16-15-20-26(27)29-30-31/h6,15-16,20-21,25,28H,3-5,7-14,17-19,22-24H2,1-2H3.
What are the key properties of 1-(1,3-dioctoxyhex-5-enyl)benzotriazole?
1-(1,3-dioctoxyhex-5-enyl)benzotriazole has a molecular weight of 457.70 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioctoxyhex-5-enyl)benzotriazole is sourced from PubChem (CID 3841171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).