methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate

C31H52O5Si2 — CID 134939004

About methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate

methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate (PubChem CID 134939004) has the molecular formula C31H52O5Si2 and a molecular weight of 560.92 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate
• PubChem CID: 134939004
• Molecular Formula: C31H52O5Si2
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.34
• IUPAC Name: methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate
• SMILES: C=C(CC/C=C(/OC/C(=C\CO[Si](C)(C)C(C)(C)C)CCCOCc1ccccc1)C(=O)OC)[Si](C)(C)C
• InChI: InChI=1S/C31H52O5Si2/c1-26(37(6,7)8)16-14-20-29(30(32)33-5)35-25-28(21-23-36-38(9,10)31(2,3)4)19-15-22-34-24-27-17-12-11-13-18-27/h11-13,17-18,20-21H,1,14-16,19,22-25H2,2-10H3/b28-21-,29-20+
• InChIKey: JCKIOUYTMJXZTK-JGFBIICISA-N
• XLogP: 8.22
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate?

The IUPAC name of methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate (CID 134939004) is methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate.

What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate?

The canonical SMILES for methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate is C=C(CC/C=C(/OC/C(=C\CO[Si](C)(C)C(C)(C)C)CCCOCc1ccccc1)C(=O)OC)[Si](C)(C)C.

What is the InChIKey of methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate?

The InChIKey is JCKIOUYTMJXZTK-JGFBIICISA-N. The full InChI is InChI=1S/C31H52O5Si2/c1-26(37(6,7)8)16-14-20-29(30(32)33-5)35-25-28(21-23-36-38(9,10)31(2,3)4)19-15-22-34-24-27-17-12-11-13-18-27/h11-13,17-18,20-21H,1,14-16,19,22-25H2,2-10H3/b28-21-,29-20+.

What are the key properties of methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate?

methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate has a molecular weight of 560.92 g/mol, XLogP of 8.22, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-phenylmethoxypentoxy]-6-trimethylsilylhepta-2,6-dienoate is sourced from PubChem (CID 134939004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).