2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid

C9HF17O4 — CID 19417873

IUPAC2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF17O4/c10-2(11,1(27)28)8(23,24)30-4(13,7(20,21)22)9(25,26)29-3(12,5(14,15)16)6(17,18)19/h(H,27,28)
InChIKeyHXYITXQAHYKRRS-UHFFFAOYSA-N
MW496.07 g/mol
LogP4.94
Rot. Bonds7

About 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid

2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid (PubChem CID 19417873) has the molecular formula C9HF17O4 and a molecular weight of 496.07 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid
PubChem CID19417873
Molecular FormulaC9HF17O4
Molecular Weight496.07 g/mol
Exact Mass495.96
IUPAC Name2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF17O4/c10-2(11,1(27)28)8(23,24)30-4(13,7(20,21)22)9(25,26)29-3(12,5(14,15)16)6(17,18)19/h(H,27,28)
InChIKeyHXYITXQAHYKRRS-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.07
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid (CID 19417873) is 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid is O=C(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid?
The InChIKey is HXYITXQAHYKRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF17O4/c10-2(11,1(27)28)8(23,24)30-4(13,7(20,21)22)9(25,26)29-3(12,5(14,15)16)6(17,18)19/h(H,27,28).
What are the key properties of 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid?
2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid has a molecular weight of 496.07 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropanoic acid is sourced from PubChem (CID 19417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).