methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate

C21H39IO3Si — CID 135015261

About methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate

methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate (PubChem CID 135015261) has the molecular formula C21H39IO3Si and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate
• PubChem CID: 135015261
• Molecular Formula: C21H39IO3Si
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.17
• IUPAC Name: methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate
• SMILES: CCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)/C(I)=C/C=C/C(=O)OC
• InChI: InChI=1S/C21H39IO3Si/c1-8-9-10-11-12-13-16-19(25-26(6,7)21(2,3)4)18(22)15-14-17-20(23)24-5/h14-15,17,19H,8-13,16H2,1-7H3/b17-14+,18-15-/t19-/m1/s1
• InChIKey: WZXQSYJOUREYCL-DIKFBDGYSA-N
• XLogP: 7.18
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	7.18
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': 'iodine', '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 methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate?

The IUPAC name of methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate (CID 135015261) is methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate.

What is the SMILES notation for methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate?

The canonical SMILES for methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate is CCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)/C(I)=C/C=C/C(=O)OC.

What is the InChIKey of methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate?

The InChIKey is WZXQSYJOUREYCL-DIKFBDGYSA-N. The full InChI is InChI=1S/C21H39IO3Si/c1-8-9-10-11-12-13-16-19(25-26(6,7)21(2,3)4)18(22)15-14-17-20(23)24-5/h14-15,17,19H,8-13,16H2,1-7H3/b17-14+,18-15-/t19-/m1/s1.

What are the key properties of methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate?

methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate has a molecular weight of 494.53 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate is sourced from PubChem (CID 135015261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).