methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate

C25H44O3Si — CID 11729487

About methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate

methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate (PubChem CID 11729487) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate.

Molecular Properties

• Compound Name: methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
• PubChem CID: 11729487
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
• SMILES: CC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/C=C/C(=O)OC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C25H44O3Si/c1-8-22(5)18-14-12-15-19-23(6)24(28-29(9-2,10-3)11-4)20-16-13-17-21-25(26)27-7/h12-13,15-17,19,21-22,24H,8-11,14,18,20H2,1-7H3/b15-12+,16-13+,21-17+,23-19+/t22-,24?/m0/s1
• InChIKey: ZJWHTGSZTYYMNM-UNMBGSDISA-N
• XLogP: 7.38
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate?

The IUPAC name of methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate (CID 11729487) is methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate.

What is the SMILES notation for methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate?

The canonical SMILES for methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate is CC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/C=C/C(=O)OC)O[Si](CC)(CC)CC.

What is the InChIKey of methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate?

The InChIKey is ZJWHTGSZTYYMNM-UNMBGSDISA-N. The full InChI is InChI=1S/C25H44O3Si/c1-8-22(5)18-14-12-15-19-23(6)24(28-29(9-2,10-3)11-4)20-16-13-17-21-25(26)27-7/h12-13,15-17,19,21-22,24H,8-11,14,18,20H2,1-7H3/b15-12+,16-13+,21-17+,23-19+/t22-,24?/m0/s1.

What are the key properties of methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate?

methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate has a molecular weight of 420.71 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 11729487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).