4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one

C12H10F8O6 — CID 122607501

IUPAC4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC2COC(=O)O2)O1
InChIInChI=1S/C12H10F8O6/c13-9(14,1-5-3-23-7(21)25-5)11(17,18)12(19,20)10(15,16)2-6-4-24-8(22)26-6/h5-6H,1-4H2
InChIKeySDQKIESDLUVISP-UHFFFAOYSA-N
MW402.19 g/mol
LogP3.38
Rot. Bonds7

About 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one

4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one (PubChem CID 122607501) has the molecular formula C12H10F8O6 and a molecular weight of 402.19 g/mol. Its IUPAC name is 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one
PubChem CID122607501
Molecular FormulaC12H10F8O6
Molecular Weight402.19 g/mol
Exact Mass402.03
IUPAC Name4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC2COC(=O)O2)O1
InChIInChI=1S/C12H10F8O6/c13-9(14,1-5-3-23-7(21)25-5)11(17,18)12(19,20)10(15,16)2-6-4-24-8(22)26-6/h5-6H,1-4H2
InChIKeySDQKIESDLUVISP-UHFFFAOYSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one (CID 122607501) is 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one is O=C1OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC2COC(=O)O2)O1.
What is the InChIKey of 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one?
The InChIKey is SDQKIESDLUVISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8O6/c13-9(14,1-5-3-23-7(21)25-5)11(17,18)12(19,20)10(15,16)2-6-4-24-8(22)26-6/h5-6H,1-4H2.
What are the key properties of 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one?
4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one has a molecular weight of 402.19 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,3,3,4,4,5,5-octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 122607501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).