3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

C43H49F9O8 — CID 102124974

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (PubChem CID 102124974) has the molecular formula C43H49F9O8 and a molecular weight of 864.84 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
• PubChem CID: 102124974
• Molecular Formula: C43H49F9O8
• Molecular Weight: 864.84 g/mol
• Exact Mass: 864.33
• IUPAC Name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
• SMILES: CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C43H49F9O8/c1-3-5-7-9-11-13-26-56-32-19-15-30(16-20-32)37(53)59-34-23-24-36(60-38(54)31-17-21-33(22-18-31)57-27-14-12-10-8-6-4-2)35(29-34)39(55)58-28-25-40(44,45)41(46,47)42(48,49)43(50,51)52/h15-24,29H,3-14,25-28H2,1-2H3
• InChIKey: YWSNAQBQWJMLEY-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.84
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?

The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (CID 102124974) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.

What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?

The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1.

What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?

The InChIKey is YWSNAQBQWJMLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F9O8/c1-3-5-7-9-11-13-26-56-32-19-15-30(16-20-32)37(53)59-34-23-24-36(60-38(54)31-17-21-33(22-18-31)57-27-14-12-10-8-6-4-2)35(29-34)39(55)58-28-25-40(44,45)41(46,47)42(48,49)43(50,51)52/h15-24,29H,3-14,25-28H2,1-2H3.

What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate has a molecular weight of 864.84 g/mol, XLogP of 12.62, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 102124974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).