2-(octylamino)butyl prop-2-enoate

C₁₅H₂₉NO₂ — CID 88759319

About 2-(octylamino)butyl prop-2-enoate

2-(octylamino)butyl prop-2-enoate (PubChem CID 88759319) has the molecular formula C₁₅H₂₉NO₂ and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-(octylamino)butyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-(octylamino)butyl prop-2-enoate
• PubChem CID: 88759319
• Molecular Formula: C₁₅H₂₉NO₂
• Molecular Weight: 255.40 g/mol
• Exact Mass: 255.22
• IUPAC Name: 2-(octylamino)butyl prop-2-enoate
• SMILES: C=CC(=O)OCC(CC)NCCCCCCCC
• InChI: InChI=1S/C15H29NO2/c1-4-7-8-9-10-11-12-16-14(5-2)13-18-15(17)6-3/h6,14,16H,3-5,7-13H2,1-2H3
• InChIKey: PKQANPBQPYXPLA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.40
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(octylamino)butyl prop-2-enoate?

The IUPAC name of 2-(octylamino)butyl prop-2-enoate (CID 88759319) is 2-(octylamino)butyl prop-2-enoate.

What is the SMILES notation for 2-(octylamino)butyl prop-2-enoate?

The canonical SMILES for 2-(octylamino)butyl prop-2-enoate is C=CC(=O)OCC(CC)NCCCCCCCC.

What is the InChIKey of 2-(octylamino)butyl prop-2-enoate?

The InChIKey is PKQANPBQPYXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-7-8-9-10-11-12-16-14(5-2)13-18-15(17)6-3/h6,14,16H,3-5,7-13H2,1-2H3.

What are the key properties of 2-(octylamino)butyl prop-2-enoate?

2-(octylamino)butyl prop-2-enoate has a molecular weight of 255.40 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(octylamino)butyl prop-2-enoate is sourced from PubChem (CID 88759319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88759319 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.