(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H3F7O5 — CID 118000401

IUPAC(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1coc(=O)o1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F7O5/c9-6(10,7(11,12)8(13,14)15)4(16)18-1-3-2-19-5(17)20-3/h2H,1H2
InChIKeyYXDUJYDCARUHNY-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.11
Rot. Bonds4

About (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 118000401) has the molecular formula C8H3F7O5 and a molecular weight of 312.09 g/mol. Its IUPAC name is (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID118000401
Molecular FormulaC8H3F7O5
Molecular Weight312.09 g/mol
Exact Mass311.99
IUPAC Name(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1coc(=O)o1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F7O5/c9-6(10,7(11,12)8(13,14)15)4(16)18-1-3-2-19-5(17)20-3/h2H,1H2
InChIKeyYXDUJYDCARUHNY-UHFFFAOYSA-N
XLogP2.11
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 118000401) is (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1coc(=O)o1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YXDUJYDCARUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F7O5/c9-6(10,7(11,12)8(13,14)15)4(16)18-1-3-2-19-5(17)20-3/h2H,1H2.
What are the key properties of (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 312.09 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 118000401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).