ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate

C23H42O3Si — CID 24886407

About ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate

ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate (PubChem CID 24886407) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
• PubChem CID: 24886407
• Molecular Formula: C23H42O3Si
• Molecular Weight: 394.67 g/mol
• Exact Mass: 394.29
• IUPAC Name: ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
• SMILES: C=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC
• InChI: InChI=1S/C23H42O3Si/c1-12-14-17(3)15-18(4)21(26-27(10,11)23(7,8)9)19(5)16-20(6)22(24)25-13-2/h12,14,16,18-19,21H,1,13,15H2,2-11H3/b17-14+,20-16+/t18-,19+,21-/m0/s1
• InChIKey: LXNXLSFSHGXYFB-RFFPFBOSSA-N
• XLogP: 6.68
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate?

The IUPAC name of ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate (CID 24886407) is ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate.

What is the SMILES notation for ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate?

The canonical SMILES for ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate is C=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)C(=O)OCC.

What is the InChIKey of ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate?

The InChIKey is LXNXLSFSHGXYFB-RFFPFBOSSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-12-14-17(3)15-18(4)21(26-27(10,11)23(7,8)9)19(5)16-20(6)22(24)25-13-2/h12,14,16,18-19,21H,1,13,15H2,2-11H3/b17-14+,20-16+/t18-,19+,21-/m0/s1.

What are the key properties of ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate?

ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate has a molecular weight of 394.67 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate is sourced from PubChem (CID 24886407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).