methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate

C30H60O5Si3 — CID 91696952

About methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate

methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate (PubChem CID 91696952) has the molecular formula C30H60O5Si3 and a molecular weight of 585.06 g/mol. Its IUPAC name is methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate.

Molecular Properties

• Compound Name: methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate
• PubChem CID: 91696952
• Molecular Formula: C30H60O5Si3
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.37
• IUPAC Name: methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate
• SMILES: COC(=O)CCC/C=C\C/C=C\CC(O[Si](C)(C)C)C(C/C=C\CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C30H60O5Si3/c1-27(33-36(3,4)5)23-19-17-18-21-25-29(35-38(9,10)11)28(34-37(6,7)8)24-20-15-13-12-14-16-22-26-30(31)32-2/h12,14-15,18,20-21,27-29H,13,16-17,19,22-26H2,1-11H3/b14-12-,20-15-,21-18-
• InChIKey: YPPIMIBHDDOACP-LBNYHYCXSA-N
• XLogP: 9.02
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate?

The IUPAC name of methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate (CID 91696952) is methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate.

What is the SMILES notation for methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate?

The canonical SMILES for methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate is COC(=O)CCC/C=C\C/C=C\CC(O[Si](C)(C)C)C(C/C=C\CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate?

The InChIKey is YPPIMIBHDDOACP-LBNYHYCXSA-N. The full InChI is InChI=1S/C30H60O5Si3/c1-27(33-36(3,4)5)23-19-17-18-21-25-29(35-38(9,10)11)28(34-37(6,7)8)24-20-15-13-12-14-16-22-26-30(31)32-2/h12,14-15,18,20-21,27-29H,13,16-17,19,22-26H2,1-11H3/b14-12-,20-15-,21-18-.

What are the key properties of methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate?

methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate has a molecular weight of 585.06 g/mol, XLogP of 9.02, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,8Z,14Z)-11,12,19-tris(trimethylsilyloxy)icosa-5,8,14-trienoate is sourced from PubChem (CID 91696952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).