ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate

C28H48O5Si — CID 15726385

About ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate

ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate (PubChem CID 15726385) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate.

Molecular Properties

• Compound Name: ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
• PubChem CID: 15726385
• Molecular Formula: C28H48O5Si
• Molecular Weight: 492.77 g/mol
• Exact Mass: 492.33
• IUPAC Name: ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
• SMILES: CCOC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H48O5Si/c1-9-30-26(29)19-18-25(33-34(7,8)28(4,5)6)17-16-23(2)13-12-14-24(3)20-22-32-27-15-10-11-21-31-27/h13,20,25,27H,9-12,14-17,21-22H2,1-8H3/b23-13+,24-20+
• InChIKey: FEKNOVGSVTWLMZ-WGHMEBRLSA-N
• XLogP: 6.94
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.77
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?

The IUPAC name of ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate (CID 15726385) is ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate.

What is the SMILES notation for ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?

The canonical SMILES for ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate is CCOC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?

The InChIKey is FEKNOVGSVTWLMZ-WGHMEBRLSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-9-30-26(29)19-18-25(33-34(7,8)28(4,5)6)17-16-23(2)13-12-14-24(3)20-22-32-27-15-10-11-21-31-27/h13,20,25,27H,9-12,14-17,21-22H2,1-8H3/b23-13+,24-20+.

What are the key properties of ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?

ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate has a molecular weight of 492.77 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate is sourced from PubChem (CID 15726385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).