3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)

C18H18F9O3Rb — CID 59360564

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+) (PubChem CID 59360564) has the molecular formula C18H18F9O3Rb and a molecular weight of 538.79 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+).

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)
• PubChem CID: 59360564
• Molecular Formula: C18H18F9O3Rb
• Molecular Weight: 538.79 g/mol
• Exact Mass: 538.02
• IUPAC Name: 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)
• SMILES: CC[C-](C)c1ccc(OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Rb+]
• InChI: InChI=1S/C18H18F9O3.Rb/c1-3-11(2)12-4-6-13(7-5-12)30-10-14(28)29-9-8-15(19,20)16(21,22)17(23,24)18(25,26)27;/h4-7H,3,8-10H2,1-2H3;/q-1;+1
• InChIKey: GFUMUOXUBGBXLQ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)?

The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+) (CID 59360564) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+).

What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)?

The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+) is CC[C-](C)c1ccc(OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Rb+].

What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)?

The InChIKey is GFUMUOXUBGBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F9O3.Rb/c1-3-11(2)12-4-6-13(7-5-12)30-10-14(28)29-9-8-15(19,20)16(21,22)17(23,24)18(25,26)27;/h4-7H,3,8-10H2,1-2H3;/q-1;+1.

What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)?

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+) has a molecular weight of 538.79 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+) is sourced from PubChem (CID 59360564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).