2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate

C7H6F8O3 — CID 57136563

IUPAC2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)O
InChIInChI=1S/C7H6F8O3/c1-4(8,9)6(12,13)7(14,15)5(10,11)2-18-3(16)17/h2H2,1H3,(H,16,17)
InChIKeyPAVQGHVMLWNBBH-UHFFFAOYSA-N
MW290.11 g/mol
LogP3.24
Rot. Bonds5

About 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate

2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate (PubChem CID 57136563) has the molecular formula C7H6F8O3 and a molecular weight of 290.11 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate
PubChem CID57136563
Molecular FormulaC7H6F8O3
Molecular Weight290.11 g/mol
Exact Mass290.02
IUPAC Name2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)O
InChIInChI=1S/C7H6F8O3/c1-4(8,9)6(12,13)7(14,15)5(10,11)2-18-3(16)17/h2H2,1H3,(H,16,17)
InChIKeyPAVQGHVMLWNBBH-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octafluorohexyl hydrogen carbonate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate (CID 57136563) is 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate?
The InChIKey is PAVQGHVMLWNBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F8O3/c1-4(8,9)6(12,13)7(14,15)5(10,11)2-18-3(16)17/h2H2,1H3,(H,16,17).
What are the key properties of 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate?
2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate has a molecular weight of 290.11 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluorohexyl hydrogen carbonate is sourced from PubChem (CID 57136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).