1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate

C6H4F8O3 — CID 87132084

IUPAC1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F8O3/c7-4(8,6(12,13)14)1-2(5(9,10)11)17-3(15)16/h2H,1H2,(H,15,16)
InChIKeyVPNRPYOFJIQVQY-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.20
Rot. Bonds3

About 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate

1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate (PubChem CID 87132084) has the molecular formula C6H4F8O3 and a molecular weight of 276.08 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate
PubChem CID87132084
Molecular FormulaC6H4F8O3
Molecular Weight276.08 g/mol
Exact Mass276.00
IUPAC Name1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F8O3/c7-4(8,6(12,13)14)1-2(5(9,10)11)17-3(15)16/h2H,1H2,(H,15,16)
InChIKeyVPNRPYOFJIQVQY-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.20
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 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate (CID 87132084) is 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate is O=C(O)OC(CC(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate?
The InChIKey is VPNRPYOFJIQVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F8O3/c7-4(8,6(12,13)14)1-2(5(9,10)11)17-3(15)16/h2H,1H2,(H,15,16).
What are the key properties of 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate?
1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate has a molecular weight of 276.08 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,5-octafluoropentan-2-yl hydrogen carbonate is sourced from PubChem (CID 87132084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).