ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate

C21H38O3Si — CID 91239599

About ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate

ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate (PubChem CID 91239599) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate.

Molecular Properties

• Compound Name: ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate
• PubChem CID: 91239599
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate
• SMILES: CC=CC(C)=C[C@H](C)[C@H](CC=CC(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38O3Si/c1-10-13-17(3)16-18(4)19(14-12-15-20(22)23-11-2)24-25(8,9)21(5,6)7/h10,12-13,15-16,18-19H,11,14H2,1-9H3/t18-,19-/m0/s1
• InChIKey: FKEXLGJXCJBMOI-OALUTQOASA-N
• XLogP: 6.04
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	6.04
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 (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate?

The IUPAC name of ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate (CID 91239599) is ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate.

What is the SMILES notation for ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate?

The canonical SMILES for ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate is CC=CC(C)=C[C@H](C)[C@H](CC=CC(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate?

The InChIKey is FKEXLGJXCJBMOI-OALUTQOASA-N. The full InChI is InChI=1S/C21H38O3Si/c1-10-13-17(3)16-18(4)19(14-12-15-20(22)23-11-2)24-25(8,9)21(5,6)7/h10,12-13,15-16,18-19H,11,14H2,1-9H3/t18-,19-/m0/s1.

What are the key properties of ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate?

ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate has a molecular weight of 366.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylundeca-2,7,9-trienoate is sourced from PubChem (CID 91239599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).