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

C28H50O5Si — CID 15726403

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

ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate (PubChem CID 15726403) has the molecular formula C28H50O5Si and a molecular weight of 494.79 g/mol. Its IUPAC name is ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate
• PubChem CID: 15726403
• Molecular Formula: C28H50O5Si
• Molecular Weight: 494.79 g/mol
• Exact Mass: 494.34
• IUPAC Name: ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate
• SMILES: CCOC(=O)/C=C/C(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H50O5Si/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/h13,18-20,25,27H,9-12,14-17,21-22H2,1-8H3/b19-18+,23-13+,24-20+
• InChIKey: UTTMZWKXHBUVNG-MDJXAGITSA-N
• XLogP: 7.49
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.79
LogP ≤ 5	7.49
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate (CID 15726403) is ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate.

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

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

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

The InChIKey is UTTMZWKXHBUVNG-MDJXAGITSA-N. The full InChI is InChI=1S/C28H50O5Si/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/h13,18-20,25,27H,9-12,14-17,21-22H2,1-8H3/b19-18+,23-13+,24-20+.

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

ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate has a molecular weight of 494.79 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trienoate is sourced from PubChem (CID 15726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).