ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate

C26H42O3Si — CID 134901468

About ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate

ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate (PubChem CID 134901468) has the molecular formula C26H42O3Si and a molecular weight of 430.71 g/mol. Its IUPAC name is ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate
• PubChem CID: 134901468
• Molecular Formula: C26H42O3Si
• Molecular Weight: 430.71 g/mol
• Exact Mass: 430.29
• IUPAC Name: ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate
• SMILES: CCCCCC(/C=C/C#C/C=C\C1=C(C(=O)OCC)CCC1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H42O3Si/c1-8-10-13-19-23(29-30(6,7)26(3,4)5)20-15-12-11-14-17-22-18-16-21-24(22)25(27)28-9-2/h14-15,17,20,23H,8-10,13,16,18-19,21H2,1-7H3/b17-14-,20-15+
• InChIKey: LJBULZSWTVNQKR-KIYPBSQKSA-N
• XLogP: 7.12
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.71
LogP ≤ 5	7.12
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate?

The IUPAC name of ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate (CID 134901468) is ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate.

What is the SMILES notation for ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate?

The canonical SMILES for ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate is CCCCCC(/C=C/C#C/C=C\C1=C(C(=O)OCC)CCC1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate?

The InChIKey is LJBULZSWTVNQKR-KIYPBSQKSA-N. The full InChI is InChI=1S/C26H42O3Si/c1-8-10-13-19-23(29-30(6,7)26(3,4)5)20-15-12-11-14-17-22-18-16-21-24(22)25(27)28-9-2/h14-15,17,20,23H,8-10,13,16,18-19,21H2,1-7H3/b17-14-,20-15+.

What are the key properties of ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate?

ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate has a molecular weight of 430.71 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1Z,5E)-7-[tert-butyl(dimethyl)silyl]oxydodeca-1,5-dien-3-ynyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 134901468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).