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

C34H56O4SSi2 — CID 91330596

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

methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (PubChem CID 91330596) has the molecular formula C34H56O4SSi2 and a molecular weight of 617.06 g/mol. Its IUPAC name is methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.

Molecular Properties

• Compound Name: methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate
• PubChem CID: 91330596
• Molecular Formula: C34H56O4SSi2
• Molecular Weight: 617.06 g/mol
• Exact Mass: 616.34
• IUPAC Name: methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate
• SMILES: CCC(=CCCC(=O)OC)c1ccc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
• InChI: InChI=1S/C34H56O4SSi2/c1-13-27(15-14-16-32(35)36-8)31-22-21-30(39-31)20-18-26-17-19-28(24-37-40(9,10)33(2,3)4)29(23-26)25-38-41(11,12)34(5,6)7/h15,17,19,21-23H,13-14,16,18,20,24-25H2,1-12H3
• InChIKey: VIXYNVQAUFHXFT-UHFFFAOYSA-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 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?

The IUPAC name of methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (CID 91330596) is methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.

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

The canonical SMILES for methyl 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is CCC(=CCCC(=O)OC)c1ccc(CCc2ccc(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 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?

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

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

methyl 5-[5-[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 5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is sourced from PubChem (CID 91330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).