2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate

C15H16F13NO4 — CID 11455200

IUPAC2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3
InChIKeyBHELWQYUDBSDSY-UHFFFAOYSA-N
MW521.27 g/mol
LogP2.87
Rot. Bonds11

About 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate

2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate (PubChem CID 11455200) has the molecular formula C15H16F13NO4 and a molecular weight of 521.27 g/mol. Its IUPAC name is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate
PubChem CID11455200
Molecular FormulaC15H16F13NO4
Molecular Weight521.27 g/mol
Exact Mass521.09
IUPAC Name2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3
InChIKeyBHELWQYUDBSDSY-UHFFFAOYSA-N
XLogP2.87
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate (CID 11455200) is 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate?
The InChIKey is BHELWQYUDBSDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13NO4/c1-7(30)33-8(5-29(2,3)6-9(31)32)4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h8H,4-6H2,1-3H3.
What are the key properties of 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate?
2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate has a molecular weight of 521.27 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 11455200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).