2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C26H41F3O4Si — CID 57178592

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57178592) has the molecular formula C26H41F3O4Si and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 57178592
• Molecular Formula: C26H41F3O4Si
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(C=C=CCC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C26H41F3O4Si/c1-25(2,3)34(4,5)33-23(24(31)32)16-12-9-11-15-21-20(17-18-22(21)30)14-10-7-6-8-13-19-26(27,28)29/h9,16-17,21,23H,6-8,10-11,13-15,18-19H2,1-5H3,(H,31,32)/t12?,21-,23?/m1/s1
• InChIKey: PMGHQDCMKISQIE-QQLUZXNBSA-N
• XLogP: 7.76
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
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 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57178592) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC(C)(C)[Si](C)(C)OC(C=C=CCC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F)C(=O)O.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The InChIKey is PMGHQDCMKISQIE-QQLUZXNBSA-N. The full InChI is InChI=1S/C26H41F3O4Si/c1-25(2,3)34(4,5)33-23(24(31)32)16-12-9-11-15-21-20(17-18-22(21)30)14-10-7-6-8-13-19-26(27,28)29/h9,16-17,21,23H,6-8,10-11,13-15,18-19H2,1-5H3,(H,31,32)/t12?,21-,23?/m1/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 502.69 g/mol, XLogP of 7.76, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57178592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).