tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate

C23H39NO3 — CID 129238436

About tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate

tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate (PubChem CID 129238436) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate.

Molecular Properties

• Compound Name: tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate
• PubChem CID: 129238436
• Molecular Formula: C23H39NO3
• Molecular Weight: 377.57 g/mol
• Exact Mass: 377.29
• IUPAC Name: tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate
• SMILES: C=C/C=C\C/C(=C(\C=C)CC(=O)OC(C)(C)C)N(CC)C(C)C(CC)OC
• InChI: InChI=1S/C23H39NO3/c1-10-14-15-16-20(24(13-4)18(5)21(12-3)26-9)19(11-2)17-22(25)27-23(6,7)8/h10-11,14-15,18,21H,1-2,12-13,16-17H2,3-9H3/b15-14-,20-19-
• InChIKey: QSWGQHSOUFUTRK-DYRMKCCWSA-N
• XLogP: 5.43
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate?

The IUPAC name of tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate (CID 129238436) is tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate.

What is the SMILES notation for tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate?

The canonical SMILES for tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate is C=C/C=C\C/C(=C(\C=C)CC(=O)OC(C)(C)C)N(CC)C(C)C(CC)OC.

What is the InChIKey of tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate?

The InChIKey is QSWGQHSOUFUTRK-DYRMKCCWSA-N. The full InChI is InChI=1S/C23H39NO3/c1-10-14-15-16-20(24(13-4)18(5)21(12-3)26-9)19(11-2)17-22(25)27-23(6,7)8/h10-11,14-15,18,21H,1-2,12-13,16-17H2,3-9H3/b15-14-,20-19-.

What are the key properties of tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate?

tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate has a molecular weight of 377.57 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3E,6Z)-3-ethenyl-4-[ethyl(3-methoxypentan-2-yl)amino]nona-3,6,8-trienoate is sourced from PubChem (CID 129238436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).