2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid

C16H22F6O6 — CID 23557981

IUPAC2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
SMILESCCC(CC(CC(C)C(=O)O)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F6O6/c1-3-9(7-10(12(25)26)6-8(2)11(23)24)13(27)28-5-4-15(19,20)16(21,22)14(17)18/h8-10,14H,3-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKCYLGDSNZMEBQF-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.68
Rot. Bonds13

About 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid

2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid (PubChem CID 23557981) has the molecular formula C16H22F6O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid.

Molecular Properties

Compound Name2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
PubChem CID23557981
Molecular FormulaC16H22F6O6
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
SMILESCCC(CC(CC(C)C(=O)O)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H22F6O6/c1-3-9(7-10(12(25)26)6-8(2)11(23)24)13(27)28-5-4-15(19,20)16(21,22)14(17)18/h8-10,14H,3-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKCYLGDSNZMEBQF-UHFFFAOYSA-N
XLogP3.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid?
The IUPAC name of 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid (CID 23557981) is 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid.
What is the SMILES notation for 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid?
The canonical SMILES for 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid is CCC(CC(CC(C)C(=O)O)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid?
The InChIKey is KCYLGDSNZMEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O6/c1-3-9(7-10(12(25)26)6-8(2)11(23)24)13(27)28-5-4-15(19,20)16(21,22)14(17)18/h8-10,14H,3-7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid?
2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid has a molecular weight of 424.33 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid is sourced from PubChem (CID 23557981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).