ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate

C25H46O3Si — CID 11396110

About ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate

ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate (PubChem CID 11396110) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate.

Molecular Properties

• Compound Name: ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate
• PubChem CID: 11396110
• Molecular Formula: C25H46O3Si
• Molecular Weight: 422.73 g/mol
• Exact Mass: 422.32
• IUPAC Name: ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate
• SMILES: C=C(/C=C(\C)[C@@H](CC)O[Si](CC)(CC)CC)C[C@H](C)/C=C(\C)CCC(=O)OCC
• InChI: InChI=1S/C25H46O3Si/c1-10-24(28-29(12-3,13-4)14-5)23(9)19-22(8)18-21(7)17-20(6)15-16-25(26)27-11-2/h17,19,21,24H,8,10-16,18H2,1-7,9H3/b20-17+,23-19+/t21-,24-/m1/s1
• InChIKey: WFBNJJCWLJLVDO-WHWUFACPSA-N
• XLogP: 7.61
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.73
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate?

The IUPAC name of ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate (CID 11396110) is ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate.

What is the SMILES notation for ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate?

The canonical SMILES for ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate is C=C(/C=C(\C)[C@@H](CC)O[Si](CC)(CC)CC)C[C@H](C)/C=C(\C)CCC(=O)OCC.

What is the InChIKey of ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate?

The InChIKey is WFBNJJCWLJLVDO-WHWUFACPSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-10-24(28-29(12-3,13-4)14-5)23(9)19-22(8)18-21(7)17-20(6)15-16-25(26)27-11-2/h17,19,21,24H,8,10-16,18H2,1-7,9H3/b20-17+,23-19+/t21-,24-/m1/s1.

What are the key properties of ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate?

ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate has a molecular weight of 422.73 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4E,6S,9E,11R)-4,6,10-trimethyl-8-methylidene-11-triethylsilyloxytrideca-4,9-dienoate is sourced from PubChem (CID 11396110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).