bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate

C19H6F32O3 — CID 99769617

About bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate (PubChem CID 99769617) has the molecular formula C19H6F32O3 and a molecular weight of 890.19 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate.

Molecular Properties

• Compound Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
• PubChem CID: 99769617
• Molecular Formula: C19H6F32O3
• Molecular Weight: 890.19 g/mol
• Exact Mass: 889.98
• IUPAC Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
• SMILES: O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C19H6F32O3/c20-3(21)8(28,29)12(36,37)16(44,45)18(48,49)14(40,41)10(32,33)6(24,25)1-53-5(52)54-2-7(26,27)11(34,35)15(42,43)19(50,51)17(46,47)13(38,39)9(30,31)4(22)23/h3-4H,1-2H2
• InChIKey: HSRAOQHBGBPONG-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.19
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate?

The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate (CID 99769617) is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate.

What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate?

The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate?

The InChIKey is HSRAOQHBGBPONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F32O3/c20-3(21)8(28,29)12(36,37)16(44,45)18(48,49)14(40,41)10(32,33)6(24,25)1-53-5(52)54-2-7(26,27)11(34,35)15(42,43)19(50,51)17(46,47)13(38,39)9(30,31)4(22)23/h3-4H,1-2H2.

What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate?

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate has a molecular weight of 890.19 g/mol, XLogP of 10.56, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate is sourced from PubChem (CID 99769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).