(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid

C28H36O3Si — CID 160957767

About (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid

(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid (PubChem CID 160957767) has the molecular formula C28H36O3Si and a molecular weight of 448.68 g/mol. Its IUPAC name is (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
• PubChem CID: 160957767
• Molecular Formula: C28H36O3Si
• Molecular Weight: 448.68 g/mol
• Exact Mass: 448.24
• IUPAC Name: (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
• SMILES: CC(C)(C)[Si](OCC12CCC(/C=C/C(=O)O)(CC1)CC2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H36O3Si/c1-26(2,3)32(23-10-6-4-7-11-23,24-12-8-5-9-13-24)31-22-28-19-16-27(17-20-28,18-21-28)15-14-25(29)30/h4-15H,16-22H2,1-3H3,(H,29,30)/b15-14+
• InChIKey: SWPPSEJXCIFERI-CCEZHUSRSA-N
• XLogP: 5.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid (CID 160957767) is (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid is CC(C)(C)[Si](OCC12CCC(/C=C/C(=O)O)(CC1)CC2)(c1ccccc1)c1ccccc1.

What is the InChIKey of (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid?

The InChIKey is SWPPSEJXCIFERI-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H36O3Si/c1-26(2,3)32(23-10-6-4-7-11-23,24-12-8-5-9-13-24)31-22-28-19-16-27(17-20-28,18-21-28)15-14-25(29)30/h4-15H,16-22H2,1-3H3,(H,29,30)/b15-14+.

What are the key properties of (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid?

(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid has a molecular weight of 448.68 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid is sourced from PubChem (CID 160957767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).