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

C9H9F7O4 — CID 138625430

IUPAC4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(COCCC(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h5H,1-4H2
InChIKeyQWBOCNLGZWWLGE-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.76
Rot. Bonds6

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

4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one (PubChem CID 138625430) has the molecular formula C9H9F7O4 and a molecular weight of 314.15 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one
PubChem CID138625430
Molecular FormulaC9H9F7O4
Molecular Weight314.15 g/mol
Exact Mass314.04
IUPAC Name4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(COCCC(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h5H,1-4H2
InChIKeyQWBOCNLGZWWLGE-UHFFFAOYSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one (CID 138625430) is 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one is O=C1OCC(COCCC(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one?
The InChIKey is QWBOCNLGZWWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h5H,1-4H2.
What are the key properties of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one?
4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one has a molecular weight of 314.15 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 138625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).