2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid

C16HF31O6 — CID 154632130

IUPAC2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid
SMILESO=C(O)C(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16HF31O6/c17-2(18,1(48)49)4(21,9(28,29)30)50-14(42,43)6(23,11(34,35)36)52-16(46,47)7(24,12(37,38)39)53-15(44,45)5(22,10(31,32)33)51-13(40,41)3(19,20)8(25,26)27/h(H,48,49)
InChIKeyFSDVPQHZHRYGAB-UHFFFAOYSA-N
MW878.12 g/mol
LogP9.25
Rot. Bonds14

About 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid

2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid (PubChem CID 154632130) has the molecular formula C16HF31O6 and a molecular weight of 878.12 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid
PubChem CID154632130
Molecular FormulaC16HF31O6
Molecular Weight878.12 g/mol
Exact Mass877.93
IUPAC Name2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid
SMILESO=C(O)C(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16HF31O6/c17-2(18,1(48)49)4(21,9(28,29)30)50-14(42,43)6(23,11(34,35)36)52-16(46,47)7(24,12(37,38)39)53-15(44,45)5(22,10(31,32)33)51-13(40,41)3(19,20)8(25,26)27/h(H,48,49)
InChIKeyFSDVPQHZHRYGAB-UHFFFAOYSA-N
XLogP9.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.12
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid?
The IUPAC name of 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid (CID 154632130) is 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid.
What is the SMILES notation for 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid?
The canonical SMILES for 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid is O=C(O)C(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid?
The InChIKey is FSDVPQHZHRYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF31O6/c17-2(18,1(48)49)4(21,9(28,29)30)50-14(42,43)6(23,11(34,35)36)52-16(46,47)7(24,12(37,38)39)53-15(44,45)5(22,10(31,32)33)51-13(40,41)3(19,20)8(25,26)27/h(H,48,49).
What are the key properties of 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid?
2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid has a molecular weight of 878.12 g/mol, XLogP of 9.25, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]butanoic acid is sourced from PubChem (CID 154632130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).