ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate

C27H47IO3Si — CID 12000507

About ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate

ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate (PubChem CID 12000507) has the molecular formula C27H47IO3Si and a molecular weight of 574.66 g/mol. Its IUPAC name is ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate.

Molecular Properties

• Compound Name: ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate
• PubChem CID: 12000507
• Molecular Formula: C27H47IO3Si
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.23
• IUPAC Name: ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate
• SMILES: CCOC(=O)/C=C/CC/C(C)=C/CC/C(C)=C/CCC(C)(/C=C/I)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H47IO3Si/c1-10-30-25(29)19-12-11-15-23(2)16-13-17-24(3)18-14-20-27(7,21-22-28)31-32(8,9)26(4,5)6/h12,16,18-19,21-22H,10-11,13-15,17,20H2,1-9H3/b19-12+,22-21+,23-16+,24-18+
• InChIKey: VVKKCHWYKZJPLI-UZZUUFRMSA-N
• XLogP: 9.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate?

The IUPAC name of ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate (CID 12000507) is ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate.

What is the SMILES notation for ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate?

The canonical SMILES for ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate is CCOC(=O)/C=C/CC/C(C)=C/CC/C(C)=C/CCC(C)(/C=C/I)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate?

The InChIKey is VVKKCHWYKZJPLI-UZZUUFRMSA-N. The full InChI is InChI=1S/C27H47IO3Si/c1-10-30-25(29)19-12-11-15-23(2)16-13-17-24(3)18-14-20-27(7,21-22-28)31-32(8,9)26(4,5)6/h12,16,18-19,21-22H,10-11,13-15,17,20H2,1-9H3/b19-12+,22-21+,23-16+,24-18+.

What are the key properties of ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate?

ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate has a molecular weight of 574.66 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,6E,10E,15E)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6,10,14-trimethylhexadeca-2,6,10,15-tetraenoate is sourced from PubChem (CID 12000507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).