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

C32H57F3O4Si2 — CID 18637029

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18637029) has the molecular formula C32H57F3O4Si2 and a molecular weight of 618.97 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• PubChem CID: 18637029
• Molecular Formula: C32H57F3O4Si2
• Molecular Weight: 618.97 g/mol
• Exact Mass: 618.37
• IUPAC Name: 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
• SMILES: CC[Si](CC)(CC)OC1CC=C(CCC(CCCCC(F)(F)F)O[Si](C)(C)C(C)(C)C)[C@H]1CCC=C=CCC(=O)O
• InChI: InChI=1S/C32H57F3O4Si2/c1-9-41(10-2,11-3)39-29-24-22-26(28(29)19-14-12-13-15-20-30(36)37)21-23-27(18-16-17-25-32(33,34)35)38-40(7,8)31(4,5)6/h12,15,22,27-29H,9-11,14,16-21,23-25H2,1-8H3,(H,36,37)/t13?,27?,28-,29?/m1/s1
• InChIKey: IIVKHZYTSHGKQO-FMCCFOTKSA-N
• XLogP: 10.58
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.97
LogP ≤ 5	10.58
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 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid?

The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18637029) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

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

The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CC[Si](CC)(CC)OC1CC=C(CCC(CCCCC(F)(F)F)O[Si](C)(C)C(C)(C)C)[C@H]1CCC=C=CCC(=O)O.

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

The InChIKey is IIVKHZYTSHGKQO-FMCCFOTKSA-N. The full InChI is InChI=1S/C32H57F3O4Si2/c1-9-41(10-2,11-3)39-29-24-22-26(28(29)19-14-12-13-15-20-30(36)37)21-23-27(18-16-17-25-32(33,34)35)38-40(7,8)31(4,5)6/h12,15,22,27-29H,9-11,14,16-21,23-25H2,1-8H3,(H,36,37)/t13?,27?,28-,29?/m1/s1.

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

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 618.97 g/mol, XLogP of 10.58, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18637029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).