ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate

C29H60O4Si2 — CID 10554180

About ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate

ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate (PubChem CID 10554180) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate
• PubChem CID: 10554180
• Molecular Formula: C29H60O4Si2
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.40
• IUPAC Name: ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H60O4Si2/c1-16-18-19-20-24(32-34(12,13)27(4,5)6)22-21-23(3)25(29(10,11)26(30)31-17-2)33-35(14,15)28(7,8)9/h21,24-25H,16-20,22H2,1-15H3/b23-21+/t24-,25-/m1/s1
• InChIKey: GMFPSCZHPMUTSG-NCCZEIKZSA-N
• XLogP: 9.27
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate?

The IUPAC name of ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate (CID 10554180) is ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate.

What is the SMILES notation for ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate?

The canonical SMILES for ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate is CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate?

The InChIKey is GMFPSCZHPMUTSG-NCCZEIKZSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-16-18-19-20-24(32-34(12,13)27(4,5)6)22-21-23(3)25(29(10,11)26(30)31-17-2)33-35(14,15)28(7,8)9/h21,24-25H,16-20,22H2,1-15H3/b23-21+/t24-,25-/m1/s1.

What are the key properties of ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate?

ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate has a molecular weight of 528.97 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate is sourced from PubChem (CID 10554180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).