4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one

C9H8F8O3 — CID 122607494

IUPAC4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1
InChIInChI=1S/C9H8F8O3/c1-6(10,11)8(14,15)9(16,17)7(12,13)2-4-3-19-5(18)20-4/h4H,2-3H2,1H3
InChIKeyWZDJIUHCYCQUFQ-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.47
Rot. Bonds5

About 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one

4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one (PubChem CID 122607494) has the molecular formula C9H8F8O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one
PubChem CID122607494
Molecular FormulaC9H8F8O3
Molecular Weight316.14 g/mol
Exact Mass316.03
IUPAC Name4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1
InChIInChI=1S/C9H8F8O3/c1-6(10,11)8(14,15)9(16,17)7(12,13)2-4-3-19-5(18)20-4/h4H,2-3H2,1H3
InChIKeyWZDJIUHCYCQUFQ-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
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 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one (CID 122607494) is 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COC(=O)O1.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one?
The InChIKey is WZDJIUHCYCQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O3/c1-6(10,11)8(14,15)9(16,17)7(12,13)2-4-3-19-5(18)20-4/h4H,2-3H2,1H3.
What are the key properties of 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one?
4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one has a molecular weight of 316.14 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5-octafluorohexyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 122607494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).