ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate

C23H42O3Si — CID 134916264

About ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate

ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 134916264) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
• PubChem CID: 134916264
• Molecular Formula: C23H42O3Si
• Molecular Weight: 394.67 g/mol
• Exact Mass: 394.29
• IUPAC Name: ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1CC=C[C@@H]1CC(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H42O3Si/c1-8-10-11-15-21(26-27(6,7)23(3,4)5)17-16-19-13-12-14-20(19)18-22(24)25-9-2/h12,14,16-17,19-21H,8-11,13,15,18H2,1-7H3/b17-16+/t19-,20-,21+/m1/s1
• InChIKey: WHAZOXJKFJPWGI-RTEPQJOYSA-N
• XLogP: 6.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.67
LogP ≤ 5	6.66
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 ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate?

The IUPAC name of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate (CID 134916264) is ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate is CCCCC[C@@H](/C=C/[C@H]1CC=C[C@@H]1CC(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate?

The InChIKey is WHAZOXJKFJPWGI-RTEPQJOYSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-8-10-11-15-21(26-27(6,7)23(3,4)5)17-16-19-13-12-14-20(19)18-22(24)25-9-2/h12,14,16-17,19-21H,8-11,13,15,18H2,1-7H3/b17-16+/t19-,20-,21+/m1/s1.

What are the key properties of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate?

ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 394.67 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 134916264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).