methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate

C33H54O5SSi2 — CID 131724375

About methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate

methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate (PubChem CID 131724375) has the molecular formula C33H54O5SSi2 and a molecular weight of 619.03 g/mol. Its IUPAC name is methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate
• PubChem CID: 131724375
• Molecular Formula: C33H54O5SSi2
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.32
• IUPAC Name: methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate
• SMILES: CC/C(=C\CCC(=O)OC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
• InChI: InChI=1S/C33H54O5SSi2/c1-13-25(15-14-16-31(34)35-8)30-20-19-29(39-30)24-36-28-18-17-26(22-37-40(9,10)32(2,3)4)27(21-28)23-38-41(11,12)33(5,6)7/h15,17-21H,13-14,16,22-24H2,1-12H3/b25-15+
• InChIKey: OIXVHXWWMYFHLL-MFKUBSTISA-N
• XLogP: 10.12
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.03
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?

The IUPAC name of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate (CID 131724375) is methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate.

What is the SMILES notation for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?

The canonical SMILES for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate is CC/C(=C\CCC(=O)OC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1.

What is the InChIKey of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?

The InChIKey is OIXVHXWWMYFHLL-MFKUBSTISA-N. The full InChI is InChI=1S/C33H54O5SSi2/c1-13-25(15-14-16-31(34)35-8)30-20-19-29(39-30)24-36-28-18-17-26(22-37-40(9,10)32(2,3)4)27(21-28)23-38-41(11,12)33(5,6)7/h15,17-21H,13-14,16,22-24H2,1-12H3/b25-15+.

What are the key properties of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?

methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate has a molecular weight of 619.03 g/mol, XLogP of 10.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate is sourced from PubChem (CID 131724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).