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

C34H56O4SSi2 — CID 139978076

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

methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (PubChem CID 139978076) has the molecular formula C34H56O4SSi2 and a molecular weight of 617.06 g/mol. Its IUPAC name is methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate
• PubChem CID: 139978076
• Molecular Formula: C34H56O4SSi2
• Molecular Weight: 617.06 g/mol
• Exact Mass: 616.34
• IUPAC Name: methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate
• SMILES: CC/C(=C\CCC(=O)OC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
• InChI: InChI=1S/C34H56O4SSi2/c1-13-28(15-14-16-32(35)36-8)31-22-27(25-39-31)18-17-26-19-20-29(23-37-40(9,10)33(2,3)4)30(21-26)24-38-41(11,12)34(5,6)7/h15,19-22,25H,13-14,16-18,23-24H2,1-12H3/b28-15+
• InChIKey: XVSAOMLVARDUTI-RWPZCVJISA-N
• XLogP: 10.32
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.06
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (CID 139978076) is methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.

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

The canonical SMILES for methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is CC/C(=C\CCC(=O)OC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1.

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

The InChIKey is XVSAOMLVARDUTI-RWPZCVJISA-N. The full InChI is InChI=1S/C34H56O4SSi2/c1-13-28(15-14-16-32(35)36-8)31-22-27(25-39-31)18-17-26-19-20-29(23-37-40(9,10)33(2,3)4)30(21-26)24-38-41(11,12)34(5,6)7/h15,19-22,25H,13-14,16-18,23-24H2,1-12H3/b28-15+.

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

methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate has a molecular weight of 617.06 g/mol, XLogP of 10.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is sourced from PubChem (CID 139978076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).