[(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane

C25H43IOSi — CID 134940739

About [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane

[(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 134940739) has the molecular formula C25H43IOSi and a molecular weight of 514.61 g/mol. Its IUPAC name is [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 134940739
• Molecular Formula: C25H43IOSi
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.21
• IUPAC Name: [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane
• SMILES: C#C[C@H](/C=C(\C)CC/C=C(\C)CC/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C25H43IOSi/c1-11-25(27-28(19(2)3,20(4)5)21(6)7)17-23(9)14-12-13-22(8)15-16-24(10)18-26/h1,13,17-21,25H,12,14-16H2,2-10H3/b22-13+,23-17+,24-18+/t25-/m1/s1
• InChIKey: HKFZRASSIOUYGA-QNPSMAEPSA-N
• XLogP: 8.97
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane (CID 134940739) is [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane is C#C[C@H](/C=C(\C)CC/C=C(\C)CC/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is HKFZRASSIOUYGA-QNPSMAEPSA-N. The full InChI is InChI=1S/C25H43IOSi/c1-11-25(27-28(19(2)3,20(4)5)21(6)7)17-23(9)14-12-13-22(8)15-16-24(10)18-26/h1,13,17-21,25H,12,14-16H2,2-10H3/b22-13+,23-17+,24-18+/t25-/m1/s1.

What are the key properties of [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane?

[(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 514.61 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,8E,12E)-13-iodo-5,9,12-trimethyltrideca-4,8,12-trien-1-yn-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 134940739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).