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

C33H54O4SSi2 — CID 90856773

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

ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate (PubChem CID 90856773) has the molecular formula C33H54O4SSi2 and a molecular weight of 603.03 g/mol. Its IUPAC name is ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate
• PubChem CID: 90856773
• Molecular Formula: C33H54O4SSi2
• Molecular Weight: 603.03 g/mol
• Exact Mass: 602.33
• IUPAC Name: ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate
• SMILES: CCOC(=O)C=C(CC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
• InChI: InChI=1S/C33H54O4SSi2/c1-13-27(21-31(34)35-14-2)30-20-26(24-38-30)16-15-25-17-18-28(22-36-39(9,10)32(3,4)5)29(19-25)23-37-40(11,12)33(6,7)8/h17-21,24H,13-16,22-23H2,1-12H3
• InChIKey: KQGHPOUTCLWIGF-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.03
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate (CID 90856773) is ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate.

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

The canonical SMILES for ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate is CCOC(=O)C=C(CC)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 ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate?

The InChIKey is KQGHPOUTCLWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O4SSi2/c1-13-27(21-31(34)35-14-2)30-20-26(24-38-30)16-15-25-17-18-28(22-36-39(9,10)32(3,4)5)29(19-25)23-37-40(11,12)33(6,7)8/h17-21,24H,13-16,22-23H2,1-12H3.

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

ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate has a molecular weight of 603.03 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]pent-2-enoate is sourced from PubChem (CID 90856773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).