4-(dioctylamino)but-2-ynyl benzoate

C27H43NO2 — CID 3076204

IUPAC4-(dioctylamino)but-2-ynyl benzoate
SMILESCCCCCCCCN(CC#CCOC(=O)c1ccccc1)CCCCCCCC
InChIInChI=1S/C27H43NO2/c1-3-5-7-9-11-16-22-28(23-17-12-10-8-6-4-2)24-18-19-25-30-27(29)26-20-14-13-15-21-26/h13-15,20-21H,3-12,16-17,22-25H2,1-2H3
InChIKeyVIBAYVWTYWMOOS-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.87
Rot. Bonds17

About 4-(dioctylamino)but-2-ynyl benzoate

4-(dioctylamino)but-2-ynyl benzoate (PubChem CID 3076204) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is 4-(dioctylamino)but-2-ynyl benzoate.

Molecular Properties

Compound Name4-(dioctylamino)but-2-ynyl benzoate
PubChem CID3076204
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name4-(dioctylamino)but-2-ynyl benzoate
SMILESCCCCCCCCN(CC#CCOC(=O)c1ccccc1)CCCCCCCC
InChIInChI=1S/C27H43NO2/c1-3-5-7-9-11-16-22-28(23-17-12-10-8-6-4-2)24-18-19-25-30-27(29)26-20-14-13-15-21-26/h13-15,20-21H,3-12,16-17,22-25H2,1-2H3
InChIKeyVIBAYVWTYWMOOS-UHFFFAOYSA-N
XLogP6.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dioctylamino)but-2-ynyl benzoate?
The IUPAC name of 4-(dioctylamino)but-2-ynyl benzoate (CID 3076204) is 4-(dioctylamino)but-2-ynyl benzoate.
What is the SMILES notation for 4-(dioctylamino)but-2-ynyl benzoate?
The canonical SMILES for 4-(dioctylamino)but-2-ynyl benzoate is CCCCCCCCN(CC#CCOC(=O)c1ccccc1)CCCCCCCC.
What is the InChIKey of 4-(dioctylamino)but-2-ynyl benzoate?
The InChIKey is VIBAYVWTYWMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO2/c1-3-5-7-9-11-16-22-28(23-17-12-10-8-6-4-2)24-18-19-25-30-27(29)26-20-14-13-15-21-26/h13-15,20-21H,3-12,16-17,22-25H2,1-2H3.
What are the key properties of 4-(dioctylamino)but-2-ynyl benzoate?
4-(dioctylamino)but-2-ynyl benzoate has a molecular weight of 413.65 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctylamino)but-2-ynyl benzoate is sourced from PubChem (CID 3076204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).