tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate

C25H48O3Si — CID 11144354

About tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate

tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate (PubChem CID 11144354) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate.

Molecular Properties

• Compound Name: tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate
• PubChem CID: 11144354
• Molecular Formula: C25H48O3Si
• Molecular Weight: 424.74 g/mol
• Exact Mass: 424.34
• IUPAC Name: tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate
• SMILES: CC(=C\C(=O)OC(C)(C)C)/C=C(\C)C[C@H](C)CCCCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H48O3Si/c1-20(15-13-12-14-16-27-29(10,11)25(7,8)9)17-21(2)18-22(3)19-23(26)28-24(4,5)6/h18-20H,12-17H2,1-11H3/b21-18+,22-19+/t20-/m1/s1
• InChIKey: BMXIUPVEYZMGQS-VQCKDSJHSA-N
• XLogP: 7.83
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.74
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate?

The IUPAC name of tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate (CID 11144354) is tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate.

What is the SMILES notation for tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate?

The canonical SMILES for tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate is CC(=C\C(=O)OC(C)(C)C)/C=C(\C)C[C@H](C)CCCCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate?

The InChIKey is BMXIUPVEYZMGQS-VQCKDSJHSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-20(15-13-12-14-16-27-29(10,11)25(7,8)9)17-21(2)18-22(3)19-23(26)28-24(4,5)6/h18-20H,12-17H2,1-11H3/b21-18+,22-19+/t20-/m1/s1.

What are the key properties of tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate?

tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate has a molecular weight of 424.74 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 11144354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).