18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C44H80O3Si — CID 162391434

About 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 162391434) has the molecular formula C44H80O3Si and a molecular weight of 685.21 g/mol. Its IUPAC name is 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 162391434
• Molecular Formula: C44H80O3Si
• Molecular Weight: 685.21 g/mol
• Exact Mass: 684.59
• IUPAC Name: 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CC=CCCCCCCCCO[Si](C)(C)C(C)(C)C)CCCCCC
• InChI: InChI=1S/C44H80O3Si/c1-8-10-12-14-15-16-17-18-19-20-21-22-23-26-29-32-36-40-43(45)47-42(38-34-13-11-9-2)39-35-31-28-25-24-27-30-33-37-41-46-48(6,7)44(3,4)5/h15-16,18-19,21-22,26,29,31,35,42H,8-14,17,20,23-25,27-28,30,32-34,36-41H2,1-7H3/b16-15-,19-18-,22-21-,29-26-,35-31?
• InChIKey: HYLHAJDIVMJZIE-GWOZSQEYSA-N
• XLogP: 14.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.21
LogP ≤ 5	14.71
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 162391434) is 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CC=CCCCCCCCCO[Si](C)(C)C(C)(C)C)CCCCCC.

What is the InChIKey of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is HYLHAJDIVMJZIE-GWOZSQEYSA-N. The full InChI is InChI=1S/C44H80O3Si/c1-8-10-12-14-15-16-17-18-19-20-21-22-23-26-29-32-36-40-43(45)47-42(38-34-13-11-9-2)39-35-31-28-25-24-27-30-33-37-41-46-48(6,7)44(3,4)5/h15-16,18-19,21-22,26,29,31,35,42H,8-14,17,20,23-25,27-28,30,32-34,36-41H2,1-7H3/b16-15-,19-18-,22-21-,29-26-,35-31?.

What are the key properties of 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 685.21 g/mol, XLogP of 14.71, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 162391434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).