methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate

C33H60O4Si2 — CID 134980391

About methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate

methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate (PubChem CID 134980391) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate.

Molecular Properties

• Compound Name: methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
• PubChem CID: 134980391
• Molecular Formula: C33H60O4Si2
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.40
• IUPAC Name: methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
• SMILES: COC(=O)CCCC#CC/C=C\C=C\[C@H](C/C=C\CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H60O4Si2/c1-32(2,3)38(8,9)36-29-25-21-17-16-19-23-27-30(37-39(10,11)33(4,5)6)26-22-18-14-12-13-15-20-24-28-31(34)35-7/h14,18-19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b18-14-,23-19-,26-22+/t30-/m1/s1
• InChIKey: ZIIMGILUFRNQBS-LMQONWGQSA-N
• XLogP: 9.75
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate?

The IUPAC name of methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate (CID 134980391) is methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate.

What is the SMILES notation for methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate?

The canonical SMILES for methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate is COC(=O)CCCC#CC/C=C\C=C\[C@H](C/C=C\CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate?

The InChIKey is ZIIMGILUFRNQBS-LMQONWGQSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-32(2,3)38(8,9)36-29-25-21-17-16-19-23-27-30(37-39(10,11)33(4,5)6)26-22-18-14-12-13-15-20-24-28-31(34)35-7/h14,18-19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b18-14-,23-19-,26-22+/t30-/m1/s1.

What are the key properties of methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate?

methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate has a molecular weight of 577.01 g/mol, XLogP of 9.75, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate is sourced from PubChem (CID 134980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).