ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate

C20H36O3Si — CID 14851417

About ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate

ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate (PubChem CID 14851417) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
• PubChem CID: 14851417
• Molecular Formula: C20H36O3Si
• Molecular Weight: 352.59 g/mol
• Exact Mass: 352.24
• IUPAC Name: ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C=C/[C@@H]1CCCC[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H36O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h10-11,13,15,17-18H,7-9,12,14,16H2,1-6H3/b13-10+,15-11+/t17-,18+/m0/s1
• InChIKey: XGPYDPHLLUOGOC-XRXUICBHSA-N
• XLogP: 5.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.59
LogP ≤ 5	5.49
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,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate (CID 14851417) is ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@@H]1CCCC[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?

The InChIKey is XGPYDPHLLUOGOC-XRXUICBHSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h10-11,13,15,17-18H,7-9,12,14,16H2,1-6H3/b13-10+,15-11+/t17-,18+/m0/s1.

What are the key properties of ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate?

ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate has a molecular weight of 352.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate is sourced from PubChem (CID 14851417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).