tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane

C27H52O3Si — CID 101253747

About tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane

tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane (PubChem CID 101253747) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane
• PubChem CID: 101253747
• Molecular Formula: C27H52O3Si
• Molecular Weight: 452.80 g/mol
• Exact Mass: 452.37
• IUPAC Name: tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane
• SMILES: C/C(=C\CCC1(C)OCCO1)CC/C=C(\C)CC[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C27H52O3Si/c1-22(2)25(21-30-31(9,10)26(5,6)7)17-16-24(4)14-11-13-23(3)15-12-18-27(8)28-19-20-29-27/h14-15,22,25H,11-13,16-21H2,1-10H3/b23-15+,24-14+/t25-/m1/s1
• InChIKey: AVEINBVJHDAURB-UKEWDJNMSA-N
• XLogP: 8.28
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.80
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane (CID 101253747) is tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane is C/C(=C\CCC1(C)OCCO1)CC/C=C(\C)CC[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane?

The InChIKey is AVEINBVJHDAURB-UKEWDJNMSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-22(2)25(21-30-31(9,10)26(5,6)7)17-16-24(4)14-11-13-23(3)15-12-18-27(8)28-19-20-29-27/h14-15,22,25H,11-13,16-21H2,1-10H3/b23-15+,24-14+/t25-/m1/s1.

What are the key properties of tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane?

tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane has a molecular weight of 452.80 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,5E,9E)-5,9-dimethyl-12-(2-methyl-1,3-dioxolan-2-yl)-2-propan-2-yldodeca-5,9-dienoxy]-dimethylsilane is sourced from PubChem (CID 101253747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).