(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C26H43F3O4Si — CID 70390069

About (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70390069) has the molecular formula C26H43F3O4Si and a molecular weight of 504.71 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• PubChem CID: 70390069
• Molecular Formula: C26H43F3O4Si
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.29
• IUPAC Name: (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C26H43F3O4Si/c1-25(2,3)34(4,5)33-21(12-10-11-19-26(27,28)29)17-15-20-16-18-23(30)22(20)13-8-6-7-9-14-24(31)32/h6,8,16,21-22H,7,9-15,17-19H2,1-5H3,(H,31,32)/b8-6-/t21?,22-/m1/s1
• InChIKey: FREBOTPJEQXQAV-LXRBOBJZSA-N
• XLogP: 8.00
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	8.00
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 (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 70390069) is (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O.

What is the InChIKey of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The InChIKey is FREBOTPJEQXQAV-LXRBOBJZSA-N. The full InChI is InChI=1S/C26H43F3O4Si/c1-25(2,3)34(4,5)33-21(12-10-11-19-26(27,28)29)17-15-20-16-18-23(30)22(20)13-8-6-7-9-14-24(31)32/h6,8,16,21-22H,7,9-15,17-19H2,1-5H3,(H,31,32)/b8-6-/t21?,22-/m1/s1.

What are the key properties of (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 504.71 g/mol, XLogP of 8.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70390069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).