ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate

C25H50O4Si — CID 10003495

About ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate (PubChem CID 10003495) has the molecular formula C25H50O4Si and a molecular weight of 442.76 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate
• PubChem CID: 10003495
• Molecular Formula: C25H50O4Si
• Molecular Weight: 442.76 g/mol
• Exact Mass: 442.35
• IUPAC Name: ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate
• SMILES: CCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCC(=O)OCC
• InChI: InChI=1S/C25H50O4Si/c1-8-10-11-12-13-14-15-16-17-18-19-23(29-30(6,7)25(3,4)5)22(26)20-21-24(27)28-9-2/h18-19,22-23,26H,8-17,20-21H2,1-7H3/b19-18+/t22-,23-/m1/s1
• InChIKey: BUGNYASXWDBRNG-KHZUJUORSA-N
• XLogP: 7.17
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate?

The IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate (CID 10003495) is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate.

What is the SMILES notation for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate?

The canonical SMILES for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate is CCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCC(=O)OCC.

What is the InChIKey of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate?

The InChIKey is BUGNYASXWDBRNG-KHZUJUORSA-N. The full InChI is InChI=1S/C25H50O4Si/c1-8-10-11-12-13-14-15-16-17-18-19-23(29-30(6,7)25(3,4)5)22(26)20-21-24(27)28-9-2/h18-19,22-23,26H,8-17,20-21H2,1-7H3/b19-18+/t22-,23-/m1/s1.

What are the key properties of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate?

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate has a molecular weight of 442.76 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyheptadec-6-enoate is sourced from PubChem (CID 10003495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).