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

C33H62O4Si2 — CID 134980793

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

methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate (PubChem CID 134980793) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
• PubChem CID: 134980793
• Molecular Formula: C33H62O4Si2
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.42
• IUPAC Name: methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
• SMILES: COC(=O)CCC/C=C/C/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/C33H62O4Si2/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/h13-15,18-19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b15-13+,18-14-,23-19-,26-22+/t30-/m1/s1
• InChIKey: DDBYSIABWXESQV-GZOURDTHSA-N
• XLogP: 10.31
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	10.31
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'}

Frequently Asked Questions

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

The IUPAC name of methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate (CID 134980793) is methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate.

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

The canonical SMILES for methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate is COC(=O)CCC/C=C/C/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 (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate?

The InChIKey is DDBYSIABWXESQV-GZOURDTHSA-N. The full InChI is InChI=1S/C33H62O4Si2/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/h13-15,18-19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b15-13+,18-14-,23-19-,26-22+/t30-/m1/s1.

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

methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate has a molecular weight of 579.03 g/mol, XLogP of 10.31, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 134980793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).