1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one

C9H11F7O3 — CID 86096159

IUPAC1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one
SMILESCCOC(OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O3/c1-3-18-6(19-4-2)5(17)7(10,11)8(12,13)9(14,15)16/h6H,3-4H2,1-2H3
InChIKeyYWSQTHPZHZFSND-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.79
Rot. Bonds7

About 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one

1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one (PubChem CID 86096159) has the molecular formula C9H11F7O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one
PubChem CID86096159
Molecular FormulaC9H11F7O3
Molecular Weight300.17 g/mol
Exact Mass300.06
IUPAC Name1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one
SMILESCCOC(OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7O3/c1-3-18-6(19-4-2)5(17)7(10,11)8(12,13)9(14,15)16/h6H,3-4H2,1-2H3
InChIKeyYWSQTHPZHZFSND-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The IUPAC name of 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one (CID 86096159) is 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one.
What is the SMILES notation for 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The canonical SMILES for 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one is CCOC(OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The InChIKey is YWSQTHPZHZFSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O3/c1-3-18-6(19-4-2)5(17)7(10,11)8(12,13)9(14,15)16/h6H,3-4H2,1-2H3.
What are the key properties of 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one?
1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one has a molecular weight of 300.17 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3,3,4,4,5,5,5-heptafluoropentan-2-one is sourced from PubChem (CID 86096159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).