[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate

C26H25F11O4 — CID 57130559

About [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate

[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate (PubChem CID 57130559) has the molecular formula C26H25F11O4 and a molecular weight of 610.46 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate.

Molecular Properties

• Compound Name: [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
• PubChem CID: 57130559
• Molecular Formula: C26H25F11O4
• Molecular Weight: 610.46 g/mol
• Exact Mass: 610.16
• IUPAC Name: [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
• SMILES: CC[C@H](C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H25F11O4/c1-3-16(2)5-4-14-39-18-8-6-17(7-9-18)21(38)41-20-12-10-19(11-13-20)40-15-22(27,28)23(29,30)24(31,32)25(33,34)26(35,36)37/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m0/s1
• InChIKey: HDCDMNRGFZSTGT-INIZCTEOSA-N
• XLogP: 8.59
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?

The IUPAC name of [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate (CID 57130559) is [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate.

What is the SMILES notation for [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?

The canonical SMILES for [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate is CC[C@H](C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?

The InChIKey is HDCDMNRGFZSTGT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25F11O4/c1-3-16(2)5-4-14-39-18-8-6-17(7-9-18)21(38)41-20-12-10-19(11-13-20)40-15-22(27,28)23(29,30)24(31,32)25(33,34)26(35,36)37/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m0/s1.

What are the key properties of [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?

[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate has a molecular weight of 610.46 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate is sourced from PubChem (CID 57130559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).