ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate

C25H40O3Si — CID 134974624

About ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate

ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate (PubChem CID 134974624) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate.

Molecular Properties

• Compound Name: ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate
• PubChem CID: 134974624
• Molecular Formula: C25H40O3Si
• Molecular Weight: 416.68 g/mol
• Exact Mass: 416.27
• IUPAC Name: ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate
• SMILES: CCCCCCC/C=C\[C@@H](C#CC#C/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H40O3Si/c1-8-10-11-12-13-14-17-20-23(28-29(6,7)25(3,4)5)21-18-15-16-19-22-24(26)27-9-2/h17,19-20,22-23H,8-14H2,1-7H3/b20-17-,22-19+/t23-/m0/s1
• InChIKey: QKUYLZYIBMAOCY-QFNJHIHXSA-N
• XLogP: 6.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate?

The IUPAC name of ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate (CID 134974624) is ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate.

What is the SMILES notation for ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate?

The canonical SMILES for ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate is CCCCCCC/C=C\[C@@H](C#CC#C/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate?

The InChIKey is QKUYLZYIBMAOCY-QFNJHIHXSA-N. The full InChI is InChI=1S/C25H40O3Si/c1-8-10-11-12-13-14-17-20-23(28-29(6,7)25(3,4)5)21-18-15-16-19-22-24(26)27-9-2/h17,19-20,22-23H,8-14H2,1-7H3/b20-17-,22-19+/t23-/m0/s1.

What are the key properties of ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate?

ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate has a molecular weight of 416.68 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diynoate is sourced from PubChem (CID 134974624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).