ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

C9H9F7O3 — CID 536110

IUPACethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
SMILESCCOC(=O)C(C(C)=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-3-19-6(18)5(4(2)17)7(10,11)8(12,13)9(14,15)16/h5H,3H2,1-2H3
InChIKeyMVIFGNOCDBZRPJ-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate

ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate (PubChem CID 536110) has the molecular formula C9H9F7O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
PubChem CID536110
Molecular FormulaC9H9F7O3
Molecular Weight298.15 g/mol
Exact Mass298.04
IUPAC Nameethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate
SMILESCCOC(=O)C(C(C)=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c1-3-19-6(18)5(4(2)17)7(10,11)8(12,13)9(14,15)16/h5H,3H2,1-2H3
InChIKeyMVIFGNOCDBZRPJ-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate?
The IUPAC name of ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate (CID 536110) is ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate.
What is the SMILES notation for ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate?
The canonical SMILES for ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate is CCOC(=O)C(C(C)=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate?
The InChIKey is MVIFGNOCDBZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O3/c1-3-19-6(18)5(4(2)17)7(10,11)8(12,13)9(14,15)16/h5H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate?
ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate has a molecular weight of 298.15 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3,3,4,4,5,5,5-heptafluoropentanoate is sourced from PubChem (CID 536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).