methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate

C25H44O4Si — CID 56958097

About methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate

methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate (PubChem CID 56958097) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate.

Molecular Properties

• Compound Name: methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
• PubChem CID: 56958097
• Molecular Formula: C25H44O4Si
• Molecular Weight: 436.71 g/mol
• Exact Mass: 436.30
• IUPAC Name: methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
• SMILES: CCC1=C(/C=C/[C@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C25H44O4Si/c1-8-22-20(17-19-23(22)26)16-18-21(29-30(6,7)25(2,3)4)14-12-10-9-11-13-15-24(27)28-5/h16,18,21H,8-15,17,19H2,1-7H3/b18-16+/t21-/m0/s1
• InChIKey: YRVVRCNRAILECF-LAYTVVDLSA-N
• XLogP: 6.91
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.71
LogP ≤ 5	6.91
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate?

The IUPAC name of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate (CID 56958097) is methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate.

What is the SMILES notation for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate?

The canonical SMILES for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate is CCC1=C(/C=C/[C@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C)CCC1=O.

What is the InChIKey of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate?

The InChIKey is YRVVRCNRAILECF-LAYTVVDLSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-8-22-20(17-19-23(22)26)16-18-21(29-30(6,7)25(2,3)4)14-12-10-9-11-13-15-24(27)28-5/h16,18,21H,8-15,17,19H2,1-7H3/b18-16+/t21-/m0/s1.

What are the key properties of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate?

methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate has a molecular weight of 436.71 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate is sourced from PubChem (CID 56958097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).